2-amino-3-(4-methylsulfonylphenyl)sulfanylbenzoic acid

C14H13NO4S2 — CID 115547632

IUPAC2-amino-3-(4-methylsulfonylphenyl)sulfanylbenzoic acid
SMILESCS(=O)(=O)c1ccc(Sc2cccc(C(=O)O)c2N)cc1
InChIInChI=1S/C14H13NO4S2/c1-21(18,19)10-7-5-9(6-8-10)20-12-4-2-3-11(13(12)15)14(16)17/h2-8H,15H2,1H3,(H,16,17)
InChIKeyOFLAQZQKEUWZJY-UHFFFAOYSA-N
MW323.40 g/mol
LogP2.52
Rot. Bonds4

About 2-amino-3-(4-methylsulfonylphenyl)sulfanylbenzoic acid

2-amino-3-(4-methylsulfonylphenyl)sulfanylbenzoic acid (PubChem CID 115547632) has the molecular formula C14H13NO4S2 and a molecular weight of 323.40 g/mol. Its IUPAC name is 2-amino-3-(4-methylsulfonylphenyl)sulfanylbenzoic acid.

Molecular Properties

Compound Name2-amino-3-(4-methylsulfonylphenyl)sulfanylbenzoic acid
PubChem CID115547632
Molecular FormulaC14H13NO4S2
Molecular Weight323.40 g/mol
Exact Mass323.03
IUPAC Name2-amino-3-(4-methylsulfonylphenyl)sulfanylbenzoic acid
SMILESCS(=O)(=O)c1ccc(Sc2cccc(C(=O)O)c2N)cc1
InChIInChI=1S/C14H13NO4S2/c1-21(18,19)10-7-5-9(6-8-10)20-12-4-2-3-11(13(12)15)14(16)17/h2-8H,15H2,1H3,(H,16,17)
InChIKeyOFLAQZQKEUWZJY-UHFFFAOYSA-N
XLogP2.52
TPSA97.46 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.40
LogP ≤ 52.52
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}

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Related Compounds

2-amino-3-phenylsulfanylbenzoic acid
CID 115547407
2-amino-3-(4-methylphenyl)sulfanylbenzamide
CID 113333397
(1R)-1-[2-(4-methylsulfonylphenyl)sulfanylphenyl]ethanol
CID 78951725
6-methyl-2-(4-methylsulfonylphenyl)sulfanylpyridine-3-carboxylic acid
CID 63238601
4-fluoro-3-(4-methylsulfonylphenyl)sulfanylbenzoic acid
CID 80549528
2-(4-methylsulfonylphenyl)sulfanylbenzaldehyde
CID 63803584
2-amino-3-(2-methylpropylsulfanyl)benzoic acid
CID 115547492
2-fluoro-6-(4-methylsulfonylphenyl)sulfanylbenzenecarboximidamide
CID 79517932
2-aminobenzene-1,3-dicarboxylic acid;cobalt
CID 174944347
ethyl 2-amino-3-pyridin-4-ylsulfanylbenzoate
CID 115547690
(1S)-1-[2-(4-methylsulfonylphenyl)sulfanylphenyl]propan-1-amine
CID 103719165
[4-(4-methylsulfonylphenyl)sulfanylphenyl]methanamine
CID 63237915

Frequently Asked Questions

What is the IUPAC name of 2-amino-3-(4-methylsulfonylphenyl)sulfanylbenzoic acid?
The IUPAC name of 2-amino-3-(4-methylsulfonylphenyl)sulfanylbenzoic acid (CID 115547632) is 2-amino-3-(4-methylsulfonylphenyl)sulfanylbenzoic acid.
What is the SMILES notation for 2-amino-3-(4-methylsulfonylphenyl)sulfanylbenzoic acid?
The canonical SMILES for 2-amino-3-(4-methylsulfonylphenyl)sulfanylbenzoic acid is CS(=O)(=O)c1ccc(Sc2cccc(C(=O)O)c2N)cc1.
What is the InChIKey of 2-amino-3-(4-methylsulfonylphenyl)sulfanylbenzoic acid?
The InChIKey is OFLAQZQKEUWZJY-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H13NO4S2/c1-21(18,19)10-7-5-9(6-8-10)20-12-4-2-3-11(13(12)15)14(16)17/h2-8H,15H2,1H3,(H,16,17).
What are the key properties of 2-amino-3-(4-methylsulfonylphenyl)sulfanylbenzoic acid?
2-amino-3-(4-methylsulfonylphenyl)sulfanylbenzoic acid has a molecular weight of 323.40 g/mol, XLogP of 2.52, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-3-(4-methylsulfonylphenyl)sulfanylbenzoic acid is sourced from PubChem (CID 115547632), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).