3-[(2-chlorophenyl)sulfonylmethyl]bicyclo[1.1.1]pentane-1-carboxylic acid

C13H13ClO4S — CID 167714218

IUPAC3-[(2-chlorophenyl)sulfonylmethyl]bicyclo[1.1.1]pentane-1-carboxylic acid
SMILESO=C(O)C12CC(CS(=O)(=O)c3ccccc3Cl)(C1)C2
InChIInChI=1S/C13H13ClO4S/c14-9-3-1-2-4-10(9)19(17,18)8-12-5-13(6-12,7-12)11(15)16/h1-4H,5-8H2,(H,15,16)
InChIKeyWOMDBIAYTQGQLN-UHFFFAOYSA-N
MW300.76 g/mol
LogP2.37
Rot. Bonds4

About 3-[(2-chlorophenyl)sulfonylmethyl]bicyclo[1.1.1]pentane-1-carboxylic acid

3-[(2-chlorophenyl)sulfonylmethyl]bicyclo[1.1.1]pentane-1-carboxylic acid (PubChem CID 167714218) has the molecular formula C13H13ClO4S and a molecular weight of 300.76 g/mol. Its IUPAC name is 3-[(2-chlorophenyl)sulfonylmethyl]bicyclo[1.1.1]pentane-1-carboxylic acid.

Molecular Properties

Compound Name3-[(2-chlorophenyl)sulfonylmethyl]bicyclo[1.1.1]pentane-1-carboxylic acid
PubChem CID167714218
Molecular FormulaC13H13ClO4S
Molecular Weight300.76 g/mol
Exact Mass300.02
IUPAC Name3-[(2-chlorophenyl)sulfonylmethyl]bicyclo[1.1.1]pentane-1-carboxylic acid
SMILESO=C(O)C12CC(CS(=O)(=O)c3ccccc3Cl)(C1)C2
InChIInChI=1S/C13H13ClO4S/c14-9-3-1-2-4-10(9)19(17,18)8-12-5-13(6-12,7-12)11(15)16/h1-4H,5-8H2,(H,15,16)
InChIKeyWOMDBIAYTQGQLN-UHFFFAOYSA-N
XLogP2.37
TPSA71.44 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.76
LogP ≤ 52.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze 3-[(2-chlorophenyl)sulfonylmethyl]bicyclo[1.1.1]pentane-1-carboxylic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-(2-chlorophenyl)sulfonylacetamide
CID 13345372
2-amino-3-(2-chlorophenyl)sulfonylpropanoic acid
CID 65442832
(2R)-2-[(2-chlorophenyl)sulfonylmethyl]oxirane
CID 130493433
N-[(2-chlorophenyl)sulfonylmethyl]carbamoyl chloride
CID 56978110
2-(2-chlorophenyl)sulfonyl-1-cyclohexylethanone
CID 115736295
1-(2-chlorophenyl)sulfonyl-3-ethylcyclobutane-1-carboxylic acid
CID 64997777
1-(2-chlorophenyl)sulfonyl-4-ethylpiperidine-4-carboxylic acid
CID 63125671
4-(2-chlorophenyl)sulfonyl-2-methylbutan-2-ol
CID 139004687
1-(2-chlorophenyl)sulfonyl-2-methylcyclobutane-1-carboxylic acid
CID 66431783
2-acetamido-3-(2-chlorophenyl)sulfonylpropanoic acid
CID 64583138
6-(2-chlorophenyl)sulfonylhexan-3-one
CID 106807675
2-(2-chlorophenyl)acetic acid;sulfuric acid
CID 158269272

Frequently Asked Questions

What is the IUPAC name of 3-[(2-chlorophenyl)sulfonylmethyl]bicyclo[1.1.1]pentane-1-carboxylic acid?
The IUPAC name of 3-[(2-chlorophenyl)sulfonylmethyl]bicyclo[1.1.1]pentane-1-carboxylic acid (CID 167714218) is 3-[(2-chlorophenyl)sulfonylmethyl]bicyclo[1.1.1]pentane-1-carboxylic acid.
What is the SMILES notation for 3-[(2-chlorophenyl)sulfonylmethyl]bicyclo[1.1.1]pentane-1-carboxylic acid?
The canonical SMILES for 3-[(2-chlorophenyl)sulfonylmethyl]bicyclo[1.1.1]pentane-1-carboxylic acid is O=C(O)C12CC(CS(=O)(=O)c3ccccc3Cl)(C1)C2.
What is the InChIKey of 3-[(2-chlorophenyl)sulfonylmethyl]bicyclo[1.1.1]pentane-1-carboxylic acid?
The InChIKey is WOMDBIAYTQGQLN-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13ClO4S/c14-9-3-1-2-4-10(9)19(17,18)8-12-5-13(6-12,7-12)11(15)16/h1-4H,5-8H2,(H,15,16).
What are the key properties of 3-[(2-chlorophenyl)sulfonylmethyl]bicyclo[1.1.1]pentane-1-carboxylic acid?
3-[(2-chlorophenyl)sulfonylmethyl]bicyclo[1.1.1]pentane-1-carboxylic acid has a molecular weight of 300.76 g/mol, XLogP of 2.37, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(2-chlorophenyl)sulfonylmethyl]bicyclo[1.1.1]pentane-1-carboxylic acid is sourced from PubChem (CID 167714218), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).