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

C10H13NO6S — CID 55009840

IUPAC3-hydroxy-4-(2-methoxyethylsulfonylamino)benzoic acid
SMILESCOCCS(=O)(=O)Nc1ccc(C(=O)O)cc1O
InChIInChI=1S/C10H13NO6S/c1-17-4-5-18(15,16)11-8-3-2-7(10(13)14)6-9(8)12/h2-3,6,11-12H,4-5H2,1H3,(H,13,14)
InChIKeyZAEIMKLGBZVHIN-UHFFFAOYSA-N
MW275.28 g/mol
LogP0.48
Rot. Bonds6

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

3-hydroxy-4-(2-methoxyethylsulfonylamino)benzoic acid (PubChem CID 55009840) has the molecular formula C10H13NO6S and a molecular weight of 275.28 g/mol. Its IUPAC name is 3-hydroxy-4-(2-methoxyethylsulfonylamino)benzoic acid.

Molecular Properties

Compound Name3-hydroxy-4-(2-methoxyethylsulfonylamino)benzoic acid
PubChem CID55009840
Molecular FormulaC10H13NO6S
Molecular Weight275.28 g/mol
Exact Mass275.05
IUPAC Name3-hydroxy-4-(2-methoxyethylsulfonylamino)benzoic acid
SMILESCOCCS(=O)(=O)Nc1ccc(C(=O)O)cc1O
InChIInChI=1S/C10H13NO6S/c1-17-4-5-18(15,16)11-8-3-2-7(10(13)14)6-9(8)12/h2-3,6,11-12H,4-5H2,1H3,(H,13,14)
InChIKeyZAEIMKLGBZVHIN-UHFFFAOYSA-N
XLogP0.48
TPSA112.93 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500275.28
LogP ≤ 50.48
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

4-chloro-3-(2-methoxyethylsulfonylamino)benzoic acid
CID 55010075
3-hydroxy-4-(2-methylsulfonylethylsulfonylamino)benzoic acid
CID 63244820
4-[(3-ethoxy-3-oxopropyl)sulfonylamino]-3-hydroxybenzoic acid
CID 61459053
4-fluoro-3-(3-methoxypropylsulfonylamino)benzoic acid
CID 63290128
4-hydroxy-3-[(4-methoxy-4-oxobutyl)sulfonylamino]benzoic acid
CID 107264897
3-hydroxy-4-(propan-2-ylsulfonylamino)benzoic acid
CID 60858137
3-hydroxy-4-[(2-methoxyacetyl)amino]benzoic acid
CID 61277367
2-(2-methoxyethylsulfonylamino)-5-nitrobenzoic acid
CID 63110697
3-fluoro-4-[(2-methoxy-2-oxoethyl)sulfonylamino]benzoic acid
CID 63190339
4-[(2,5-dimethoxyphenyl)sulfonylamino]-3-hydroxybenzoic acid
CID 7720378
N-(2-hydroxy-5-nitrophenyl)-2-methoxyethanesulfonamide
CID 113247071
3-(2-methoxyethylsulfonyl)-4-methylbenzoic acid
CID 43140809

Frequently Asked Questions

What is the IUPAC name of 3-hydroxy-4-(2-methoxyethylsulfonylamino)benzoic acid?
The IUPAC name of 3-hydroxy-4-(2-methoxyethylsulfonylamino)benzoic acid (CID 55009840) is 3-hydroxy-4-(2-methoxyethylsulfonylamino)benzoic acid.
What is the SMILES notation for 3-hydroxy-4-(2-methoxyethylsulfonylamino)benzoic acid?
The canonical SMILES for 3-hydroxy-4-(2-methoxyethylsulfonylamino)benzoic acid is COCCS(=O)(=O)Nc1ccc(C(=O)O)cc1O.
What is the InChIKey of 3-hydroxy-4-(2-methoxyethylsulfonylamino)benzoic acid?
The InChIKey is ZAEIMKLGBZVHIN-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H13NO6S/c1-17-4-5-18(15,16)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-methoxyethylsulfonylamino)benzoic acid?
3-hydroxy-4-(2-methoxyethylsulfonylamino)benzoic acid has a molecular weight of 275.28 g/mol, XLogP of 0.48, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-hydroxy-4-(2-methoxyethylsulfonylamino)benzoic acid is sourced from PubChem (CID 55009840), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).