1-(4-methylsulfonyloxyphenyl)cyclohexane-1-carboxylic acid

C14H18O5S — CID 117480882

IUPAC1-(4-methylsulfonyloxyphenyl)cyclohexane-1-carboxylic acid
SMILESCS(=O)(=O)Oc1ccc(C2(C(=O)O)CCCCC2)cc1
InChIInChI=1S/C14H18O5S/c1-20(17,18)19-12-7-5-11(6-8-12)14(13(15)16)9-3-2-4-10-14/h5-8H,2-4,9-10H2,1H3,(H,15,16)
InChIKeyUWVPPXNTMORWJQ-UHFFFAOYSA-N
MW298.36 g/mol
LogP2.31
Rot. Bonds4

About 1-(4-methylsulfonyloxyphenyl)cyclohexane-1-carboxylic acid

1-(4-methylsulfonyloxyphenyl)cyclohexane-1-carboxylic acid (PubChem CID 117480882) has the molecular formula C14H18O5S and a molecular weight of 298.36 g/mol. Its IUPAC name is 1-(4-methylsulfonyloxyphenyl)cyclohexane-1-carboxylic acid.

Molecular Properties

Compound Name1-(4-methylsulfonyloxyphenyl)cyclohexane-1-carboxylic acid
PubChem CID117480882
Molecular FormulaC14H18O5S
Molecular Weight298.36 g/mol
Exact Mass298.09
IUPAC Name1-(4-methylsulfonyloxyphenyl)cyclohexane-1-carboxylic acid
SMILESCS(=O)(=O)Oc1ccc(C2(C(=O)O)CCCCC2)cc1
InChIInChI=1S/C14H18O5S/c1-20(17,18)19-12-7-5-11(6-8-12)14(13(15)16)9-3-2-4-10-14/h5-8H,2-4,9-10H2,1H3,(H,15,16)
InChIKeyUWVPPXNTMORWJQ-UHFFFAOYSA-N
XLogP2.31
TPSA80.67 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.36
LogP ≤ 52.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

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Related Compounds

1-(4-ethoxyphenyl)cycloheptane-1-carboxylic acid
CID 28937797
1-[4-(2-methylsulfonylethyl)phenyl]cyclopentane-1-carboxylic acid
CID 117114132
1-[4-(2-methylsulfonylpropan-2-yl)phenyl]cyclobutane-1-carboxylic acid
CID 117114286
1-(4-methylphenyl)cyclobutane-1-carboxylic acid
CID 23295038
1-(3-methyl-4-methylsulfonylphenyl)cyclopentane-1-carboxylic acid
CID 117453832
1-[4-(dideuteriomethoxy)phenyl]cyclopropane-1-carboxylic acid
CID 88598145
1-[4-(1-methylpiperidin-4-yl)oxyphenyl]cyclopentane-1-carboxylic acid
CID 117488545
1-[4-(diethylamino)phenyl]cyclohexane-1-carboxylic acid
CID 117440769
[4-[1-[[(1S)-1-phenyl-2-pyrrolidin-1-ylethyl]carbamoyl]cyclopropyl]phenyl] methanesulfonate;hydrochloride
CID 87105945
1-(4-cycloheptylphenyl)cyclopentane-1-carboxylic acid
CID 117462129
1-(3-methoxy-4-methylsulfonylphenyl)cyclobutane-1-carboxylic acid
CID 117457835
1-(3-methoxy-4-methylphenyl)cyclohexane-1-carboxylic acid
CID 16769454

Frequently Asked Questions

What is the IUPAC name of 1-(4-methylsulfonyloxyphenyl)cyclohexane-1-carboxylic acid?
The IUPAC name of 1-(4-methylsulfonyloxyphenyl)cyclohexane-1-carboxylic acid (CID 117480882) is 1-(4-methylsulfonyloxyphenyl)cyclohexane-1-carboxylic acid.
What is the SMILES notation for 1-(4-methylsulfonyloxyphenyl)cyclohexane-1-carboxylic acid?
The canonical SMILES for 1-(4-methylsulfonyloxyphenyl)cyclohexane-1-carboxylic acid is CS(=O)(=O)Oc1ccc(C2(C(=O)O)CCCCC2)cc1.
What is the InChIKey of 1-(4-methylsulfonyloxyphenyl)cyclohexane-1-carboxylic acid?
The InChIKey is UWVPPXNTMORWJQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18O5S/c1-20(17,18)19-12-7-5-11(6-8-12)14(13(15)16)9-3-2-4-10-14/h5-8H,2-4,9-10H2,1H3,(H,15,16).
What are the key properties of 1-(4-methylsulfonyloxyphenyl)cyclohexane-1-carboxylic acid?
1-(4-methylsulfonyloxyphenyl)cyclohexane-1-carboxylic acid has a molecular weight of 298.36 g/mol, XLogP of 2.31, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-methylsulfonyloxyphenyl)cyclohexane-1-carboxylic acid is sourced from PubChem (CID 117480882), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).