1-(5-hydroxy-4-methyl-2-methylsulfonylphenyl)cyclohexane-1-carboxylic acid

C15H20O5S — CID 117497679

IUPAC1-(5-hydroxy-4-methyl-2-methylsulfonylphenyl)cyclohexane-1-carboxylic acid
SMILESCc1cc(S(C)(=O)=O)c(C2(C(=O)O)CCCCC2)cc1O
InChIInChI=1S/C15H20O5S/c1-10-8-13(21(2,19)20)11(9-12(10)16)15(14(17)18)6-4-3-5-7-15/h8-9,16H,3-7H2,1-2H3,(H,17,18)
InChIKeyLOBCSJYPLBQFFA-UHFFFAOYSA-N
MW312.39 g/mol
LogP2.39
Rot. Bonds3

About 1-(5-hydroxy-4-methyl-2-methylsulfonylphenyl)cyclohexane-1-carboxylic acid

1-(5-hydroxy-4-methyl-2-methylsulfonylphenyl)cyclohexane-1-carboxylic acid (PubChem CID 117497679) has the molecular formula C15H20O5S and a molecular weight of 312.39 g/mol. Its IUPAC name is 1-(5-hydroxy-4-methyl-2-methylsulfonylphenyl)cyclohexane-1-carboxylic acid.

Molecular Properties

Compound Name1-(5-hydroxy-4-methyl-2-methylsulfonylphenyl)cyclohexane-1-carboxylic acid
PubChem CID117497679
Molecular FormulaC15H20O5S
Molecular Weight312.39 g/mol
Exact Mass312.10
IUPAC Name1-(5-hydroxy-4-methyl-2-methylsulfonylphenyl)cyclohexane-1-carboxylic acid
SMILESCc1cc(S(C)(=O)=O)c(C2(C(=O)O)CCCCC2)cc1O
InChIInChI=1S/C15H20O5S/c1-10-8-13(21(2,19)20)11(9-12(10)16)15(14(17)18)6-4-3-5-7-15/h8-9,16H,3-7H2,1-2H3,(H,17,18)
InChIKeyLOBCSJYPLBQFFA-UHFFFAOYSA-N
XLogP2.39
TPSA91.67 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.39
LogP ≤ 52.39
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

1-(2,5-dihydroxy-4-methylphenyl)cyclohexane-1-carboxylic acid
CID 117378800
5-(1-aminocyclopropyl)-2-methyl-4-methylsulfonylphenol
CID 117355604
1-(5-hydroxy-4-methyl-2-methylsulfanylphenyl)cyclopentane-1-carboxylic acid
CID 117420301
1-(3-methyl-4-methylsulfonylphenyl)cyclopentane-1-carboxylic acid
CID 117453832
1-(4,5-difluoro-2-methylphenyl)cyclohexane-1-carboxylic acid
CID 117388740
1-(4,5-dimethoxy-2-methylsulfonylphenyl)cyclopropane-1-carboxylic acid
CID 117484073
1-(5-chloro-2,3-dimethylphenyl)cyclohexane-1-carboxylic acid
CID 117420844
1-(4-tert-butyl-5-hydroxy-2-methylphenyl)cyclobutane-1-carboxylic acid
CID 117410599
1-(2,4-dihydroxy-3-methylphenyl)cyclopentane-1-carboxylic acid
CID 117344788
1-(5-fluoro-4-hydroxy-2-methylphenyl)cyclopentane-1-carboxylic acid
CID 84799147
1-(2-amino-3,5-dimethylphenyl)cycloheptane-1-carboxylic acid
CID 106702527
1-(4-fluoro-2,5-dihydroxyphenyl)cyclohexane-1-carboxylic acid
CID 117388630

Frequently Asked Questions

What is the IUPAC name of 1-(5-hydroxy-4-methyl-2-methylsulfonylphenyl)cyclohexane-1-carboxylic acid?
The IUPAC name of 1-(5-hydroxy-4-methyl-2-methylsulfonylphenyl)cyclohexane-1-carboxylic acid (CID 117497679) is 1-(5-hydroxy-4-methyl-2-methylsulfonylphenyl)cyclohexane-1-carboxylic acid.
What is the SMILES notation for 1-(5-hydroxy-4-methyl-2-methylsulfonylphenyl)cyclohexane-1-carboxylic acid?
The canonical SMILES for 1-(5-hydroxy-4-methyl-2-methylsulfonylphenyl)cyclohexane-1-carboxylic acid is Cc1cc(S(C)(=O)=O)c(C2(C(=O)O)CCCCC2)cc1O.
What is the InChIKey of 1-(5-hydroxy-4-methyl-2-methylsulfonylphenyl)cyclohexane-1-carboxylic acid?
The InChIKey is LOBCSJYPLBQFFA-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H20O5S/c1-10-8-13(21(2,19)20)11(9-12(10)16)15(14(17)18)6-4-3-5-7-15/h8-9,16H,3-7H2,1-2H3,(H,17,18).
What are the key properties of 1-(5-hydroxy-4-methyl-2-methylsulfonylphenyl)cyclohexane-1-carboxylic acid?
1-(5-hydroxy-4-methyl-2-methylsulfonylphenyl)cyclohexane-1-carboxylic acid has a molecular weight of 312.39 g/mol, XLogP of 2.39, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(5-hydroxy-4-methyl-2-methylsulfonylphenyl)cyclohexane-1-carboxylic acid is sourced from PubChem (CID 117497679), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).