CAS 26723-60-4|6-chloro-2-hydroxy-10-methyl-9$l^{6}-thia-10-azatricyclo[9.4.0.0^{3,8}]pentadeca-1(11),3(8),4,6,12,14-hexaene-9,9-dione|6-chloro-2-hydroxy-10-methyl-9$l^{6}-thia-10-azatricyclo[9.4.0....

General Information

Structure

Molecular Formula

C₁₄H₁₂ClNO₃S

Molecular Mass

309.76798

Exact Mass

309.02264193

Charge

InChI

InChI=1S/C14H12ClNO3S/c1-16-12-5-3-2-4-10(12)14(17)11-7-6-9(15)8-13(11)20(16,18)19/h2-8,14,17H,1H3

InChIKey

KBRSJPHSCOAFDR-UHFFFAOYSA-N

Canonic Smiles

Clc1ccc2c(c1)S(=O)(=O)N(C)c1c(C2O)cccc1

Isomeric Smiles

S1(=O)(=O)N(c2c(C(c3c1cc(cc3)Cl)O)cccc2)C

Calculated Properties

JChem

Acid pKa

13.172855

H Acceptors

H Donor

LogD (pH = 5.5)

2.3322763

LogD (pH = 7.4)

2.3322756

Log P

2.3322763

Molar Refractivity

77.6324

Polarizability

30.655132

Polar Surface Area

57.61

Rotatable Bonds

Lipinski's Rule of Five

true

Data Source

Commercial Catalog

Academic Data

Data Source

Names and Identifiers

IUPAC name

6-chloro-2-hydroxy-10-methyl-9$l^{6}-thia-10-azatricyclo[9.4.0.0^{3,8}]pentadeca-1(11),3(8),4,6,12,14-hexaene-9,9-dione 6-chloro-2-hydroxy-10-methyl-9λ⁶-thia-10-azatricyclo[9.4.0.0³,⁸]pentadeca-1(11),3(8),4,6,12,14-hexaene-9,9-dione 6-chloro-2-hydroxy-10-methyl-9λ⁶-thia-10-azatricyclo[9.4.0.0³,⁸]pentadeca-1(15),3,5,7,11,13-hexaene-9,9-dione

IUPAC Traditional name

Synonyms

3-Chloro-6,11-dihydro-5,5-dioxo-11-hydroxy-6-methyldibenzo[c,f][1,2]thiazepine3-Chloro-6,11-dihydro-6-methyldibenzo[c,f][1,2]thiazepin-11-ol 5,5-dioxide

Names and Identifiers

Registration numbers

CAS Number

PubChem SID

PubChem CID

MDL Number

Registration numbers

Properties