3-hydroxy-4-(2-methylsulfonylethylsulfonylamino)benzoic acid

C10H13NO7S2 — CID 63244820

IUPAC3-hydroxy-4-(2-methylsulfonylethylsulfonylamino)benzoic acid
SMILESCS(=O)(=O)CCS(=O)(=O)Nc1ccc(C(=O)O)cc1O
InChIInChI=1S/C10H13NO7S2/c1-19(15,16)4-5-20(17,18)11-8-3-2-7(10(13)14)6-9(8)12/h2-3,6,11-12H,4-5H2,1H3,(H,13,14)
InChIKeyYZSKMXGGYRUKQI-UHFFFAOYSA-N
MW323.35 g/mol
LogP-0.12
Rot. Bonds6

About 3-hydroxy-4-(2-methylsulfonylethylsulfonylamino)benzoic acid

3-hydroxy-4-(2-methylsulfonylethylsulfonylamino)benzoic acid (PubChem CID 63244820) has the molecular formula C10H13NO7S2 and a molecular weight of 323.35 g/mol. Its IUPAC name is 3-hydroxy-4-(2-methylsulfonylethylsulfonylamino)benzoic acid.

Molecular Properties

Compound Name3-hydroxy-4-(2-methylsulfonylethylsulfonylamino)benzoic acid
PubChem CID63244820
Molecular FormulaC10H13NO7S2
Molecular Weight323.35 g/mol
Exact Mass323.01
IUPAC Name3-hydroxy-4-(2-methylsulfonylethylsulfonylamino)benzoic acid
SMILESCS(=O)(=O)CCS(=O)(=O)Nc1ccc(C(=O)O)cc1O
InChIInChI=1S/C10H13NO7S2/c1-19(15,16)4-5-20(17,18)11-8-3-2-7(10(13)14)6-9(8)12/h2-3,6,11-12H,4-5H2,1H3,(H,13,14)
InChIKeyYZSKMXGGYRUKQI-UHFFFAOYSA-N
XLogP-0.12
TPSA137.84 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.35
LogP ≤ 5-0.12
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

3-hydroxy-4-(2-methoxyethylsulfonylamino)benzoic acid
CID 55009840
4-[(3-ethoxy-3-oxopropyl)sulfonylamino]-3-hydroxybenzoic acid
CID 61459053
3-hydroxy-4-(propan-2-ylsulfonylamino)benzoic acid
CID 60858137
5-iodo-2-(2-methylsulfonylethylsulfonylamino)benzoic acid
CID 63245263
4-hydroxy-3-[(4-methoxy-4-oxobutyl)sulfonylamino]benzoic acid
CID 107264897
N-(2-fluoro-4-hydroxyphenyl)-2-methylsulfonylethanesulfonamide
CID 64787480
4,5-difluoro-2-(2-methylsulfonylethylsulfonylamino)benzoic acid
CID 63245135
3-hydroxy-4-[[4-(methanesulfonamido)benzoyl]amino]benzoic acid
CID 108766490
4-[(4-fluorophenyl)sulfonylamino]-3-hydroxybenzoic acid
CID 60827855
4-hydroxy-3-(4,4,4-trifluorobutylsulfonylamino)benzoic acid
CID 107264942
3-chloro-4-(2-methylsulfonylethylsulfonylamino)benzenecarbothioamide
CID 107808692
3-hydroxy-4-(morpholin-4-ylsulfonylamino)benzoic acid
CID 60827859

Frequently Asked Questions

What is the IUPAC name of 3-hydroxy-4-(2-methylsulfonylethylsulfonylamino)benzoic acid?
The IUPAC name of 3-hydroxy-4-(2-methylsulfonylethylsulfonylamino)benzoic acid (CID 63244820) is 3-hydroxy-4-(2-methylsulfonylethylsulfonylamino)benzoic acid.
What is the SMILES notation for 3-hydroxy-4-(2-methylsulfonylethylsulfonylamino)benzoic acid?
The canonical SMILES for 3-hydroxy-4-(2-methylsulfonylethylsulfonylamino)benzoic acid is CS(=O)(=O)CCS(=O)(=O)Nc1ccc(C(=O)O)cc1O.
What is the InChIKey of 3-hydroxy-4-(2-methylsulfonylethylsulfonylamino)benzoic acid?
The InChIKey is YZSKMXGGYRUKQI-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H13NO7S2/c1-19(15,16)4-5-20(17,18)11-8-3-2-7(10(13)14)6-9(8)12/h2-3,6,11-12H,4-5H2,1H3,(H,13,14).
What are the key properties of 3-hydroxy-4-(2-methylsulfonylethylsulfonylamino)benzoic acid?
3-hydroxy-4-(2-methylsulfonylethylsulfonylamino)benzoic acid has a molecular weight of 323.35 g/mol, XLogP of -0.12, 6 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-hydroxy-4-(2-methylsulfonylethylsulfonylamino)benzoic acid is sourced from PubChem (CID 63244820), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).