CAS 369402-96-0|4-{[(9H-Fluoren-9-ylmethoxy)carbonyl]amino}-1,1-dioxothiane-4-carboxylic acid|4-{[(9H-fluoren-9-ylmethoxy)carbonyl]amino}-1,1-dioxo-1$l^{6}-thiane-4-carboxylic acid|4-{[(9H-fluoren-9...

General Information

Structure

Molecular Formula

C₂₁H₂₁NO₆S

Molecular Mass

415.45954

Exact Mass

415.1089584

Charge

InChI

InChI=1S/C21H21NO6S/c23-19(24)21(9-11-29(26,27)12-10-21)22-20(25)28-13-18-16-7-3-1-5-14(16)15-6-2-4-8-17(15)18/h1-8,18H,9-13H2,(H,22,25)(H,23,24)

InChIKey

BZCDXKNKTDBVSF-UHFFFAOYSA-N

Canonic Smiles

O=C(NC1(CCS(=O)(=O)CC1)C(=O)O)OCC1c2ccccc2c2c1cccc2

Isomeric Smiles

S1(=O)(=O)CCC(NC(=O)OCC2c3c(c4c2cccc4)cccc3)(C(=O)O)CC1

Calculated Properties

JChem

Acid pKa

3.3598897

H Acceptors

H Donor

LogD (pH = 5.5)

-0.5811344

LogD (pH = 7.4)

-1.8679663

Log P

1.5447433

Molar Refractivity

105.953

Polarizability

42.987694

Polar Surface Area

109.77

Rotatable Bonds

Lipinski's Rule of Five

true

Data Source

Commercial Catalog

Academic Data

Data Source

Names and Identifiers

Synonyms

4-{[(9H-Fluoren-9-ylmethoxy)carbonyl]amino}-1,1-dioxothiane-4-carboxylic acid4-{[(9H-fluoren-9-ylmethoxy)carbonyl]amino}-1,1- dioxothiane-4-carboxylic acid

IUPAC Traditional name

4-{[(9H-fluoren-9-ylmethoxy)carbonyl]amino}-1,1-dioxo-1$l^{6}-thiane-4-carboxylic acid 4-{[(9H-fluoren-9-ylmethoxy)carbonyl]amino}-1,1-dioxo-1λ⁶-thiane-4-carboxylic acid

IUPAC name

4-{[(9H-fluoren-9-ylmethoxy)carbonyl]amino}-1,1-dioxo-1$l^{6}-thiane-4-carboxylic acid 4-{[(9H-fluoren-9-ylmethoxy)carbonyl]amino}-1,1-dioxo-1λ⁶-thiane-4-carboxylic acid

Names and Identifiers

Registration numbers

MDL Number

CAS Number

PubChem CID

PubChem SID

Registration numbers

Properties