3-(1-carboxyethylsulfonyl)-4-methylbenzoic acid

C11H12O6S — CID 82365765

IUPAC3-(1-carboxyethylsulfonyl)-4-methylbenzoic acid
SMILESCc1ccc(C(=O)O)cc1S(=O)(=O)C(C)C(=O)O
InChIInChI=1S/C11H12O6S/c1-6-3-4-8(11(14)15)5-9(6)18(16,17)7(2)10(12)13/h3-5,7H,1-2H3,(H,12,13)(H,14,15)
InChIKeyAMSMVIWYQQCNEM-UHFFFAOYSA-N
MW272.28 g/mol
LogP0.94
Rot. Bonds4

About 3-(1-carboxyethylsulfonyl)-4-methylbenzoic acid

3-(1-carboxyethylsulfonyl)-4-methylbenzoic acid (PubChem CID 82365765) has the molecular formula C11H12O6S and a molecular weight of 272.28 g/mol. Its IUPAC name is 3-(1-carboxyethylsulfonyl)-4-methylbenzoic acid.

Molecular Properties

Compound Name3-(1-carboxyethylsulfonyl)-4-methylbenzoic acid
PubChem CID82365765
Molecular FormulaC11H12O6S
Molecular Weight272.28 g/mol
Exact Mass272.04
IUPAC Name3-(1-carboxyethylsulfonyl)-4-methylbenzoic acid
SMILESCc1ccc(C(=O)O)cc1S(=O)(=O)C(C)C(=O)O
InChIInChI=1S/C11H12O6S/c1-6-3-4-8(11(14)15)5-9(6)18(16,17)7(2)10(12)13/h3-5,7H,1-2H3,(H,12,13)(H,14,15)
InChIKeyAMSMVIWYQQCNEM-UHFFFAOYSA-N
XLogP0.94
TPSA108.74 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.28
LogP ≤ 50.94
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

3-butan-2-ylsulfonyl-4-methylbenzoic acid
CID 43140818
4-methyl-3-(3-methylbutan-2-ylsulfamoyl)benzoic acid
CID 43088942
3-(carboxymethylsulfonyl)-4-methylbenzoic acid
CID 82365764
3-(hydrazinesulfonyl)-4-methylbenzoic acid
CID 12639642
3-(1-cyclopropylethylsulfamoyl)-4-methylbenzoic acid
CID 43401355
4-methyl-3-(5-methylhexan-2-ylsulfamoyl)benzoic acid
CID 43401328
3-[ethyl(2-methylpropyl)sulfamoyl]-4-methylbenzoic acid
CID 43273604
4-chloro-3-[1-(dimethylamino)-1-oxopropan-2-yl]sulfonylbenzoic acid
CID 43140948
3-cyclopentylsulfonyl-4-methylbenzoic acid
CID 43140797
4-methyl-3-[(2-methylpropan-2-yl)oxysulfamoyl]benzoic acid
CID 82720467
4-methyl-3-propan-2-ylbenzoic acid
CID 23530580
4-methyl-3-[2-(3-methylbutoxy)ethylsulfonyl]benzoic acid
CID 61484599

Frequently Asked Questions

What is the IUPAC name of 3-(1-carboxyethylsulfonyl)-4-methylbenzoic acid?
The IUPAC name of 3-(1-carboxyethylsulfonyl)-4-methylbenzoic acid (CID 82365765) is 3-(1-carboxyethylsulfonyl)-4-methylbenzoic acid.
What is the SMILES notation for 3-(1-carboxyethylsulfonyl)-4-methylbenzoic acid?
The canonical SMILES for 3-(1-carboxyethylsulfonyl)-4-methylbenzoic acid is Cc1ccc(C(=O)O)cc1S(=O)(=O)C(C)C(=O)O.
What is the InChIKey of 3-(1-carboxyethylsulfonyl)-4-methylbenzoic acid?
The InChIKey is AMSMVIWYQQCNEM-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12O6S/c1-6-3-4-8(11(14)15)5-9(6)18(16,17)7(2)10(12)13/h3-5,7H,1-2H3,(H,12,13)(H,14,15).
What are the key properties of 3-(1-carboxyethylsulfonyl)-4-methylbenzoic acid?
3-(1-carboxyethylsulfonyl)-4-methylbenzoic acid has a molecular weight of 272.28 g/mol, XLogP of 0.94, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1-carboxyethylsulfonyl)-4-methylbenzoic acid is sourced from PubChem (CID 82365765), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).