4-(4-methylsulfonylphenyl)-1-phenyl-4-propoxycyclohexane-1-carboxylic acid

C23H28O5S — CID 25127822

IUPAC4-(4-methylsulfonylphenyl)-1-phenyl-4-propoxycyclohexane-1-carboxylic acid
SMILESCCCOC1(c2ccc(S(C)(=O)=O)cc2)CCC(C(=O)O)(c2ccccc2)CC1
InChIInChI=1S/C23H28O5S/c1-3-17-28-23(19-9-11-20(12-10-19)29(2,26)27)15-13-22(14-16-23,21(24)25)18-7-5-4-6-8-18/h4-12H,3,13-17H2,1-2H3,(H,24,25)
InChIKeyKCNGEOOAVITFNB-UHFFFAOYSA-N
MW416.54 g/mol
LogP4.31
Rot. Bonds7

About 4-(4-methylsulfonylphenyl)-1-phenyl-4-propoxycyclohexane-1-carboxylic acid

4-(4-methylsulfonylphenyl)-1-phenyl-4-propoxycyclohexane-1-carboxylic acid (PubChem CID 25127822) has the molecular formula C23H28O5S and a molecular weight of 416.54 g/mol. Its IUPAC name is 4-(4-methylsulfonylphenyl)-1-phenyl-4-propoxycyclohexane-1-carboxylic acid.

Molecular Properties

Compound Name4-(4-methylsulfonylphenyl)-1-phenyl-4-propoxycyclohexane-1-carboxylic acid
PubChem CID25127822
Molecular FormulaC23H28O5S
Molecular Weight416.54 g/mol
Exact Mass416.17
IUPAC Name4-(4-methylsulfonylphenyl)-1-phenyl-4-propoxycyclohexane-1-carboxylic acid
SMILESCCCOC1(c2ccc(S(C)(=O)=O)cc2)CCC(C(=O)O)(c2ccccc2)CC1
InChIInChI=1S/C23H28O5S/c1-3-17-28-23(19-9-11-20(12-10-19)29(2,26)27)15-13-22(14-16-23,21(24)25)18-7-5-4-6-8-18/h4-12H,3,13-17H2,1-2H3,(H,24,25)
InChIKeyKCNGEOOAVITFNB-UHFFFAOYSA-N
XLogP4.31
TPSA80.67 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.54
LogP ≤ 54.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

3-(4-(hydroxymethyl)phenyl)-4-(4-(methylsulfonyl)phenyl)furan-2(5H)-one
CID 56680050
4-(Cyclopropylmethoxy)-4-(3-ethylsulfonyl-5-fluorophenyl)-1-(4-fluorophenyl)cyclohexane-1-carboxylic acid
CID 59442579
4-(Cyclopropylmethoxy)-4-(3-fluoro-5-methylsulfanylphenyl)-1-(4-fluorophenyl)cyclohexane-1-carboxylic acid
CID 59442589
4-(Cyclopropylmethoxy)-4-(3-fluoro-2-methyl-5-methylsulfonylphenyl)-1-phenylcyclohexane-1-carboxylic acid
CID 59442590
4-(Cyclopropylmethoxy)-4-(3-cyclopropylsulfonyl-5-fluorophenyl)-1-(4-fluorophenyl)cyclohexane-1-carboxylic acid
CID 59442624
4-(3-Tert-butylsulfonyl-5-fluorophenyl)-4-(cyclopropylmethoxy)-1-(4-fluorophenyl)cyclohexane-1-carboxylic acid
CID 59442626
4-(Cyclopropylmethoxy)-4-(3-fluoro-4-methyl-5-methylsulfonylphenyl)-1-phenylcyclohexane-1-carboxylic acid
CID 59442628
4-(3-Tert-butylsulfonyl-5-fluoro-4-methylphenyl)-4-(cyclopropylmethoxy)-1-(4-fluorophenyl)cyclohexane-1-carboxylic acid
CID 59442630
4-(Cyclopropylmethoxy)-4-(3-fluoro-4-methyl-5-propan-2-ylsulfonylphenyl)-1-(4-fluorophenyl)cyclohexane-1-carboxylic acid
CID 59442635
4-(Cyclopropylmethoxy)-4-(3-fluoro-5-methylsulfonylphenyl)-1-(4-fluorophenyl)cyclohexane-1-carboxylic acid
CID 59442680
4-(Cyclopropylmethoxy)-1-(4-fluorophenyl)-4-(3-fluoro-5-propan-2-ylsulfonylphenyl)cyclohexane-1-carboxylic acid
CID 59442692
4-(Cyclopropylmethoxy)-4-[3-fluoro-5-(2-methylpropylsulfonyl)phenyl]-1-(4-fluorophenyl)cyclohexane-1-carboxylic acid
CID 68475781

Frequently Asked Questions

What is the IUPAC name of 4-(4-methylsulfonylphenyl)-1-phenyl-4-propoxycyclohexane-1-carboxylic acid?
The IUPAC name of 4-(4-methylsulfonylphenyl)-1-phenyl-4-propoxycyclohexane-1-carboxylic acid (CID 25127822) is 4-(4-methylsulfonylphenyl)-1-phenyl-4-propoxycyclohexane-1-carboxylic acid.
What is the SMILES notation for 4-(4-methylsulfonylphenyl)-1-phenyl-4-propoxycyclohexane-1-carboxylic acid?
The canonical SMILES for 4-(4-methylsulfonylphenyl)-1-phenyl-4-propoxycyclohexane-1-carboxylic acid is CCCOC1(c2ccc(S(C)(=O)=O)cc2)CCC(C(=O)O)(c2ccccc2)CC1.
What is the InChIKey of 4-(4-methylsulfonylphenyl)-1-phenyl-4-propoxycyclohexane-1-carboxylic acid?
The InChIKey is KCNGEOOAVITFNB-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H28O5S/c1-3-17-28-23(19-9-11-20(12-10-19)29(2,26)27)15-13-22(14-16-23,21(24)25)18-7-5-4-6-8-18/h4-12H,3,13-17H2,1-2H3,(H,24,25).
What are the key properties of 4-(4-methylsulfonylphenyl)-1-phenyl-4-propoxycyclohexane-1-carboxylic acid?
4-(4-methylsulfonylphenyl)-1-phenyl-4-propoxycyclohexane-1-carboxylic acid has a molecular weight of 416.54 g/mol, XLogP of 4.31, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-methylsulfonylphenyl)-1-phenyl-4-propoxycyclohexane-1-carboxylic acid is sourced from PubChem (CID 25127822), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).