2-(4-methoxyphenyl)sulfonylcyclohexane-1-carboxylic acid

C14H18O5S — CID 67614163

IUPAC2-(4-methoxyphenyl)sulfonylcyclohexane-1-carboxylic acid
SMILESCOc1ccc(S(=O)(=O)C2CCCCC2C(=O)O)cc1
InChIInChI=1S/C14H18O5S/c1-19-10-6-8-11(9-7-10)20(17,18)13-5-3-2-4-12(13)14(15)16/h6-9,12-13H,2-5H2,1H3,(H,15,16)
InChIKeyPKDPGNRJEQLJBP-UHFFFAOYSA-N
MW298.36 g/mol
LogP2.11
Rot. Bonds4

About 2-(4-methoxyphenyl)sulfonylcyclohexane-1-carboxylic acid

2-(4-methoxyphenyl)sulfonylcyclohexane-1-carboxylic acid (PubChem CID 67614163) has the molecular formula C14H18O5S and a molecular weight of 298.36 g/mol. Its IUPAC name is 2-(4-methoxyphenyl)sulfonylcyclohexane-1-carboxylic acid.

Molecular Properties

Compound Name2-(4-methoxyphenyl)sulfonylcyclohexane-1-carboxylic acid
PubChem CID67614163
Molecular FormulaC14H18O5S
Molecular Weight298.36 g/mol
Exact Mass298.09
IUPAC Name2-(4-methoxyphenyl)sulfonylcyclohexane-1-carboxylic acid
SMILESCOc1ccc(S(=O)(=O)C2CCCCC2C(=O)O)cc1
InChIInChI=1S/C14H18O5S/c1-19-10-6-8-11(9-7-10)20(17,18)13-5-3-2-4-12(13)14(15)16/h6-9,12-13H,2-5H2,1H3,(H,15,16)
InChIKeyPKDPGNRJEQLJBP-UHFFFAOYSA-N
XLogP2.11
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 ≤ 52.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

trans-(1S,2S)-2-(4-methoxybenzoyl)cyclohexane-1-carboxylic acid
CID 36688340
2-(4-methoxyphenyl)sulfonylcyclohexane-1-carbonitrile
CID 64691796
cis-(1S,2R)-2-(4-methoxyphenyl)cyclohexane-1-carboxylic acid
CID 91536738
trans-(1S,2S)-2-[(4-methoxyphenyl)carbamoyl]cyclohexane-1-carboxylic acid
CID 774391
2-(5-methylthiophen-2-yl)sulfonylcyclohexane-1-carboxylic acid
CID 4738539
cis-(1S,2R)-2-[benzyl-(4-methoxyphenyl)sulfonylamino]cyclohexane-1-carboxylic acid;hydroxylamine
CID 70098521
N,N-dihydroxy-4-[4-(4-methoxyphenyl)phenyl]sulfonyloxane-3-carboxamide
CID 91170376
2-(4-methoxyphenyl)sulfonyl-N,4-dimethylcyclohexan-1-amine
CID 64647537
4-methoxy-N-[(1S,2S)-2-[(4-methoxyphenyl)sulfonylamino]cyclohexyl]benzenesulfonamide
CID 101075407
7-(4-methoxyphenyl)sulfonyl-7-azabicyclo[4.1.0]heptane
CID 11737230
2-[[(1S)-1-(4-methoxyphenyl)ethyl]carbamoyl]cyclopentane-1-carboxylic acid
CID 103979010
1-hydroxy-4-(4-methoxyphenyl)sulfonylpiperidine
CID 122445486

Frequently Asked Questions

What is the IUPAC name of 2-(4-methoxyphenyl)sulfonylcyclohexane-1-carboxylic acid?
The IUPAC name of 2-(4-methoxyphenyl)sulfonylcyclohexane-1-carboxylic acid (CID 67614163) is 2-(4-methoxyphenyl)sulfonylcyclohexane-1-carboxylic acid.
What is the SMILES notation for 2-(4-methoxyphenyl)sulfonylcyclohexane-1-carboxylic acid?
The canonical SMILES for 2-(4-methoxyphenyl)sulfonylcyclohexane-1-carboxylic acid is COc1ccc(S(=O)(=O)C2CCCCC2C(=O)O)cc1.
What is the InChIKey of 2-(4-methoxyphenyl)sulfonylcyclohexane-1-carboxylic acid?
The InChIKey is PKDPGNRJEQLJBP-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18O5S/c1-19-10-6-8-11(9-7-10)20(17,18)13-5-3-2-4-12(13)14(15)16/h6-9,12-13H,2-5H2,1H3,(H,15,16).
What are the key properties of 2-(4-methoxyphenyl)sulfonylcyclohexane-1-carboxylic acid?
2-(4-methoxyphenyl)sulfonylcyclohexane-1-carboxylic acid has a molecular weight of 298.36 g/mol, XLogP of 2.11, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-methoxyphenyl)sulfonylcyclohexane-1-carboxylic acid is sourced from PubChem (CID 67614163), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).