CAS 465514-21-0|4-[(1,1-dioxo-1$l^{6},4-thiomorpholin-4-yl)methyl]benzoic acid|4-[(1,1-Dioxo-1lambda~6~,4-thiazinan-4-yl)-methyl]benzenecarboxylic acid|4-[(1,1-dioxo-1$l^{6},4-thiomorpholin-4-yl)met...

General Information

Structure

Molecular Formula

C₁₂H₁₅NO₄S

Molecular Mass

269.3168

Exact Mass

269.07217897

Charge

InChI

InChI=1S/C12H15NO4S/c14-12(15)11-3-1-10(2-4-11)9-13-5-7-18(16,17)8-6-13/h1-4H,5-9H2,(H,14,15)

InChIKey

HMVAVIKQXATKEL-UHFFFAOYSA-N

Canonic Smiles

OC(=O)c1ccc(cc1)CN1CCS(=O)(=O)CC1

Isomeric Smiles

S1(=O)(=O)CCN(CC1)Cc1ccc(C(=O)O)cc1

Calculated Properties

JChem

Acid pKa

4.135312

H Acceptors

H Donor

LogD (pH = 5.5)

-1.2169476

LogD (pH = 7.4)

-2.8878229

Log P

-0.08313219

Molar Refractivity

67.4587

Polarizability

26.877853

Polar Surface Area

74.68

Rotatable Bonds

Lipinski's Rule of Five

true

Data Source

Commercial Catalog

Academic Data

Data Source

Names and Identifiers

IUPAC Traditional name

4-[(1,1-dioxo-1$l^{6},4-thiomorpholin-4-yl)methyl]benzoic acid 4-[(1,1-dioxo-1λ⁶,4-thiomorpholin-4-yl)methyl]benzoic acid

Synonyms

4-[(1,1-Dioxo-1lambda~6~,4-thiazinan-4-yl)-methyl]benzenecarboxylic acid4-[(1,1-dioxo-1lambda~6~,4-thiazinan-4-yl)methyl]benzenecarboxylic acid4-(4'-Carboxybenzyl)thiomorpholine 1,1-dioxide4-(4-Carboxybenzyl)thiomorpholine 1,1-dioxide4-[(1,1-Dioxidothiomorpholin-4-yl)methyl]benzoic acid

IUPAC name

4-[(1,1-dioxo-1$l^{6},4-thiomorpholin-4-yl)methyl]benzoic acid 4-[(1,1-dioxo-1λ⁶,4-thiomorpholin-4-yl)methyl]benzoic acid

Names and Identifiers

Registration numbers

CAS Number

MDL Number

PubChem SID

PubChem CID