1-(2-methoxy-4-methylsulfonylphenyl)cyclohexane-1-carboxylic acid

C15H20O5S — CID 117497681

IUPAC1-(2-methoxy-4-methylsulfonylphenyl)cyclohexane-1-carboxylic acid
SMILESCOc1cc(S(C)(=O)=O)ccc1C1(C(=O)O)CCCCC1
InChIInChI=1S/C15H20O5S/c1-20-13-10-11(21(2,18)19)6-7-12(13)15(14(16)17)8-4-3-5-9-15/h6-7,10H,3-5,8-9H2,1-2H3,(H,16,17)
InChIKeyAZKXQOLWAXGPAC-UHFFFAOYSA-N
MW312.39 g/mol
LogP2.39
Rot. Bonds4

About 1-(2-methoxy-4-methylsulfonylphenyl)cyclohexane-1-carboxylic acid

1-(2-methoxy-4-methylsulfonylphenyl)cyclohexane-1-carboxylic acid (PubChem CID 117497681) has the molecular formula C15H20O5S and a molecular weight of 312.39 g/mol. Its IUPAC name is 1-(2-methoxy-4-methylsulfonylphenyl)cyclohexane-1-carboxylic acid.

Molecular Properties

Compound Name1-(2-methoxy-4-methylsulfonylphenyl)cyclohexane-1-carboxylic acid
PubChem CID117497681
Molecular FormulaC15H20O5S
Molecular Weight312.39 g/mol
Exact Mass312.10
IUPAC Name1-(2-methoxy-4-methylsulfonylphenyl)cyclohexane-1-carboxylic acid
SMILESCOc1cc(S(C)(=O)=O)ccc1C1(C(=O)O)CCCCC1
InChIInChI=1S/C15H20O5S/c1-20-13-10-11(21(2,18)19)6-7-12(13)15(14(16)17)8-4-3-5-9-15/h6-7,10H,3-5,8-9H2,1-2H3,(H,16,17)
InChIKeyAZKXQOLWAXGPAC-UHFFFAOYSA-N
XLogP2.39
TPSA80.67 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.39
LogP ≤ 52.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

1-(2-fluoro-4-methylsulfonylphenyl)cyclohexane-1-carboxylic acid
CID 117484100
1-(4-bromo-2-methoxyphenyl)cyclohexane-1-carboxylic acid
CID 117498389
1-(2-methoxyphenyl)cyclohexane-1-carboxylic acid
CID 23151680
1-(4-hydroxy-2,5-dimethoxyphenyl)cyclobutane-1-carboxylic acid
CID 117383425
1-(2-hydroxy-3,4-dimethoxyphenyl)cyclobutane-1-carboxylic acid
CID 117383426
1-(3,5-dimethoxy-2-methylphenyl)cyclohexane-1-carboxylic acid
CID 117446109
1-(5-chloro-2-methoxyphenyl)cycloheptane-1-carboxylic acid
CID 28937782
1-(3-methoxy-2-methylsulfonylphenyl)cyclopropane-1-carboxylic acid
CID 117428983
1-[(2-methoxy-5-methylsulfonylbenzoyl)amino]cyclopentane-1-carboxylic acid
CID 120684633
1-(4,5-dimethoxy-2-methylsulfonylphenyl)cyclopropane-1-carboxylic acid
CID 117484073
1-(5-chloro-2-methoxy-4-methylphenyl)cyclohexane-1-carboxylic acid
CID 117454399
1-(2-hydroxy-3-methoxyphenyl)cyclopentane-1-carboxylic acid
CID 117344782

Frequently Asked Questions

What is the IUPAC name of 1-(2-methoxy-4-methylsulfonylphenyl)cyclohexane-1-carboxylic acid?
The IUPAC name of 1-(2-methoxy-4-methylsulfonylphenyl)cyclohexane-1-carboxylic acid (CID 117497681) is 1-(2-methoxy-4-methylsulfonylphenyl)cyclohexane-1-carboxylic acid.
What is the SMILES notation for 1-(2-methoxy-4-methylsulfonylphenyl)cyclohexane-1-carboxylic acid?
The canonical SMILES for 1-(2-methoxy-4-methylsulfonylphenyl)cyclohexane-1-carboxylic acid is COc1cc(S(C)(=O)=O)ccc1C1(C(=O)O)CCCCC1.
What is the InChIKey of 1-(2-methoxy-4-methylsulfonylphenyl)cyclohexane-1-carboxylic acid?
The InChIKey is AZKXQOLWAXGPAC-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H20O5S/c1-20-13-10-11(21(2,18)19)6-7-12(13)15(14(16)17)8-4-3-5-9-15/h6-7,10H,3-5,8-9H2,1-2H3,(H,16,17).
What are the key properties of 1-(2-methoxy-4-methylsulfonylphenyl)cyclohexane-1-carboxylic acid?
1-(2-methoxy-4-methylsulfonylphenyl)cyclohexane-1-carboxylic acid has a molecular weight of 312.39 g/mol, XLogP of 2.39, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-methoxy-4-methylsulfonylphenyl)cyclohexane-1-carboxylic acid is sourced from PubChem (CID 117497681), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).