2-[(3-methylcyclohexyl)sulfinylmethyl]benzoic acid

C15H20O3S — CID 62721365

IUPAC2-[(3-methylcyclohexyl)sulfinylmethyl]benzoic acid
SMILESCC1CCCC(S(=O)Cc2ccccc2C(=O)O)C1
InChIInChI=1S/C15H20O3S/c1-11-5-4-7-13(9-11)19(18)10-12-6-2-3-8-14(12)15(16)17/h2-3,6,8,11,13H,4-5,7,9-10H2,1H3,(H,16,17)
InChIKeyLDPIKKFUHUVLFN-UHFFFAOYSA-N
MW280.39 g/mol
LogP3.21
Rot. Bonds4

About 2-[(3-methylcyclohexyl)sulfinylmethyl]benzoic acid

2-[(3-methylcyclohexyl)sulfinylmethyl]benzoic acid (PubChem CID 62721365) has the molecular formula C15H20O3S and a molecular weight of 280.39 g/mol. Its IUPAC name is 2-[(3-methylcyclohexyl)sulfinylmethyl]benzoic acid.

Molecular Properties

Compound Name2-[(3-methylcyclohexyl)sulfinylmethyl]benzoic acid
PubChem CID62721365
Molecular FormulaC15H20O3S
Molecular Weight280.39 g/mol
Exact Mass280.11
IUPAC Name2-[(3-methylcyclohexyl)sulfinylmethyl]benzoic acid
SMILESCC1CCCC(S(=O)Cc2ccccc2C(=O)O)C1
InChIInChI=1S/C15H20O3S/c1-11-5-4-7-13(9-11)19(18)10-12-6-2-3-8-14(12)15(16)17/h2-3,6,8,11,13H,4-5,7,9-10H2,1H3,(H,16,17)
InChIKeyLDPIKKFUHUVLFN-UHFFFAOYSA-N
XLogP3.21
TPSA54.37 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.39
LogP ≤ 53.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

4-fluoro-3-[(3-methylcyclohexyl)sulfinylmethyl]benzoic acid
CID 107453551
[3-[(3-methylcyclohexyl)sulfinylmethyl]-2-pyridinyl]methanamine
CID 81333036
(2-carboxyphenyl)methanesulfinate
CID 57244136
N-(2-aminophenyl)-2-(3-methylcyclohexyl)sulfinylacetamide
CID 62720473
2-(tert-butylsulfinylmethyl)benzoic acid
CID 61302749
[2-[3-(3-methylcyclohexyl)sulfinylpropoxy]phenyl]methanamine
CID 81332910
1-(3-bromophenyl)-2-(3-methylcyclohexyl)sulfinylethanone
CID 64635308
2-(3-methylcyclohexyl)sulfanylbenzoic acid
CID 62721517
2-[[(2,4-dimethylcyclohexyl)amino]methyl]benzoic acid
CID 103251979
5-[(3-methylcyclohexyl)sulfinylmethyl]pyridin-2-amine
CID 112741758
2-(3-methylcyclohexyl)sulfinyl-1-(2-methylphenyl)ethanamine
CID 64658201
2-[2-(1-cyclopentylethylamino)-2-oxoethyl]benzoic acid
CID 104601586

Frequently Asked Questions

What is the IUPAC name of 2-[(3-methylcyclohexyl)sulfinylmethyl]benzoic acid?
The IUPAC name of 2-[(3-methylcyclohexyl)sulfinylmethyl]benzoic acid (CID 62721365) is 2-[(3-methylcyclohexyl)sulfinylmethyl]benzoic acid.
What is the SMILES notation for 2-[(3-methylcyclohexyl)sulfinylmethyl]benzoic acid?
The canonical SMILES for 2-[(3-methylcyclohexyl)sulfinylmethyl]benzoic acid is CC1CCCC(S(=O)Cc2ccccc2C(=O)O)C1.
What is the InChIKey of 2-[(3-methylcyclohexyl)sulfinylmethyl]benzoic acid?
The InChIKey is LDPIKKFUHUVLFN-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H20O3S/c1-11-5-4-7-13(9-11)19(18)10-12-6-2-3-8-14(12)15(16)17/h2-3,6,8,11,13H,4-5,7,9-10H2,1H3,(H,16,17).
What are the key properties of 2-[(3-methylcyclohexyl)sulfinylmethyl]benzoic acid?
2-[(3-methylcyclohexyl)sulfinylmethyl]benzoic acid has a molecular weight of 280.39 g/mol, XLogP of 3.21, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3-methylcyclohexyl)sulfinylmethyl]benzoic acid is sourced from PubChem (CID 62721365), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).