3-(carboxymethylsulfonylamino)-4-methylbenzoic acid

C10H11NO6S — CID 43715539

IUPAC3-(carboxymethylsulfonylamino)-4-methylbenzoic acid
SMILESCc1ccc(C(=O)O)cc1NS(=O)(=O)CC(=O)O
InChIInChI=1S/C10H11NO6S/c1-6-2-3-7(10(14)15)4-8(6)11-18(16,17)5-9(12)13/h2-4,11H,5H2,1H3,(H,12,13)(H,14,15)
InChIKeyVKYNSDFDASVFQB-UHFFFAOYSA-N
MW273.27 g/mol
LogP0.52
Rot. Bonds5

About 3-(carboxymethylsulfonylamino)-4-methylbenzoic acid

3-(carboxymethylsulfonylamino)-4-methylbenzoic acid (PubChem CID 43715539) has the molecular formula C10H11NO6S and a molecular weight of 273.27 g/mol. Its IUPAC name is 3-(carboxymethylsulfonylamino)-4-methylbenzoic acid.

Molecular Properties

Compound Name3-(carboxymethylsulfonylamino)-4-methylbenzoic acid
PubChem CID43715539
Molecular FormulaC10H11NO6S
Molecular Weight273.27 g/mol
Exact Mass273.03
IUPAC Name3-(carboxymethylsulfonylamino)-4-methylbenzoic acid
SMILESCc1ccc(C(=O)O)cc1NS(=O)(=O)CC(=O)O
InChIInChI=1S/C10H11NO6S/c1-6-2-3-7(10(14)15)4-8(6)11-18(16,17)5-9(12)13/h2-4,11H,5H2,1H3,(H,12,13)(H,14,15)
InChIKeyVKYNSDFDASVFQB-UHFFFAOYSA-N
XLogP0.52
TPSA120.77 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500273.27
LogP ≤ 50.52
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

3-(dimethylsulfamoylamino)-4-methylbenzoic acid
CID 28788003
2-[[5-(dimethylsulfamoyl)-2-methylphenyl]sulfamoyl]acetic acid
CID 43361881
3-[2-(5-carboxy-2-methylphenyl)hydrazinyl]-4-methylbenzoic acid
CID 134880122
3-(carboxymethylsulfonyl)-4-methylbenzoic acid
CID 82365764
methyl 3-(ethylsulfonylamino)-4-methylbenzoate
CID 6466185
3-[(4-fluorophenyl)sulfonylamino]-4-methylbenzoic acid
CID 2341479
ethyl 2-[(5-carbamothioyl-2-methylphenyl)sulfamoyl]acetate
CID 62104646
3-[[butyl(methyl)sulfamoyl]amino]-4-methylbenzoic acid
CID 43351250
4-bromo-3-(ethylsulfonylamino)benzoic acid
CID 104935785
3-[(4-acetamidophenyl)sulfonylamino]-4-methylbenzoic acid
CID 2975645
3-[(2-chlorophenyl)sulfonylamino]-4-methylbenzoic acid
CID 4801006
4-methyl-3-(propanoylamino)benzoic acid
CID 888092

Frequently Asked Questions

What is the IUPAC name of 3-(carboxymethylsulfonylamino)-4-methylbenzoic acid?
The IUPAC name of 3-(carboxymethylsulfonylamino)-4-methylbenzoic acid (CID 43715539) is 3-(carboxymethylsulfonylamino)-4-methylbenzoic acid.
What is the SMILES notation for 3-(carboxymethylsulfonylamino)-4-methylbenzoic acid?
The canonical SMILES for 3-(carboxymethylsulfonylamino)-4-methylbenzoic acid is Cc1ccc(C(=O)O)cc1NS(=O)(=O)CC(=O)O.
What is the InChIKey of 3-(carboxymethylsulfonylamino)-4-methylbenzoic acid?
The InChIKey is VKYNSDFDASVFQB-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H11NO6S/c1-6-2-3-7(10(14)15)4-8(6)11-18(16,17)5-9(12)13/h2-4,11H,5H2,1H3,(H,12,13)(H,14,15).
What are the key properties of 3-(carboxymethylsulfonylamino)-4-methylbenzoic acid?
3-(carboxymethylsulfonylamino)-4-methylbenzoic acid has a molecular weight of 273.27 g/mol, XLogP of 0.52, 5 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(carboxymethylsulfonylamino)-4-methylbenzoic acid is sourced from PubChem (CID 43715539), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).