2-(3-carboxypropylsulfonylmethyl)benzoic acid

C12H14O6S — CID 82178698

IUPAC2-(3-carboxypropylsulfonylmethyl)benzoic acid
SMILESO=C(O)CCCS(=O)(=O)Cc1ccccc1C(=O)O
InChIInChI=1S/C12H14O6S/c13-11(14)6-3-7-19(17,18)8-9-4-1-2-5-10(9)12(15)16/h1-2,4-5H,3,6-8H2,(H,13,14)(H,15,16)
InChIKeySWLVRWZJBTWDDQ-UHFFFAOYSA-N
MW286.30 g/mol
LogP1.16
Rot. Bonds7

About 2-(3-carboxypropylsulfonylmethyl)benzoic acid

2-(3-carboxypropylsulfonylmethyl)benzoic acid (PubChem CID 82178698) has the molecular formula C12H14O6S and a molecular weight of 286.30 g/mol. Its IUPAC name is 2-(3-carboxypropylsulfonylmethyl)benzoic acid.

Molecular Properties

Compound Name2-(3-carboxypropylsulfonylmethyl)benzoic acid
PubChem CID82178698
Molecular FormulaC12H14O6S
Molecular Weight286.30 g/mol
Exact Mass286.05
IUPAC Name2-(3-carboxypropylsulfonylmethyl)benzoic acid
SMILESO=C(O)CCCS(=O)(=O)Cc1ccccc1C(=O)O
InChIInChI=1S/C12H14O6S/c13-11(14)6-3-7-19(17,18)8-9-4-1-2-5-10(9)12(15)16/h1-2,4-5H,3,6-8H2,(H,13,14)(H,15,16)
InChIKeySWLVRWZJBTWDDQ-UHFFFAOYSA-N
XLogP1.16
TPSA108.74 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.30
LogP ≤ 51.16
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

2-(17-carboxyheptadecyl)benzoic acid
CID 19770577
8-benzylsulfonyloctanoic acid
CID 66874848
decanedioic acid;phthalic acid
CID 67564124
1-(2-ethylphenyl)-4-ethylsulfonylbutan-1-one
CID 114974508
sodium;butanedioic acid;hydride;phthalic acid
CID 174701100
2-[(3,5-dimethyl-1,2-oxazol-4-yl)methylsulfonylmethyl]benzoic acid
CID 94805166
5-[(4-chloro-2-fluorophenyl)methylsulfonyl]pentanoic acid
CID 117098093
hexanedioic acid;phthalic acid;prop-1-ene
CID 70426340
2-ethylbenzoic acid;tungsten
CID 23518478
butanedioic acid;2-hydroxybenzoic acid
CID 68741404
5-(4-carboxybutylsulfonylmethyl)furan-2-carboxylic acid
CID 82182720
5-[(4-fluorophenyl)methylsulfonyl]pentanoic acid
CID 82182690

Frequently Asked Questions

What is the IUPAC name of 2-(3-carboxypropylsulfonylmethyl)benzoic acid?
The IUPAC name of 2-(3-carboxypropylsulfonylmethyl)benzoic acid (CID 82178698) is 2-(3-carboxypropylsulfonylmethyl)benzoic acid.
What is the SMILES notation for 2-(3-carboxypropylsulfonylmethyl)benzoic acid?
The canonical SMILES for 2-(3-carboxypropylsulfonylmethyl)benzoic acid is O=C(O)CCCS(=O)(=O)Cc1ccccc1C(=O)O.
What is the InChIKey of 2-(3-carboxypropylsulfonylmethyl)benzoic acid?
The InChIKey is SWLVRWZJBTWDDQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14O6S/c13-11(14)6-3-7-19(17,18)8-9-4-1-2-5-10(9)12(15)16/h1-2,4-5H,3,6-8H2,(H,13,14)(H,15,16).
What are the key properties of 2-(3-carboxypropylsulfonylmethyl)benzoic acid?
2-(3-carboxypropylsulfonylmethyl)benzoic acid has a molecular weight of 286.30 g/mol, XLogP of 1.16, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-carboxypropylsulfonylmethyl)benzoic acid is sourced from PubChem (CID 82178698), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).