4-(cyclopropylmethoxy)-4-(3-fluoro-5-methylsulfonylphenyl)-1-(4-fluorophenyl)cyclohexane-1-carboxylic acid

C24H26F2O5S — CID 59442680

IUPAC4-(cyclopropylmethoxy)-4-(3-fluoro-5-methylsulfonylphenyl)-1-(4-fluorophenyl)cyclohexane-1-carboxylic acid
SMILESCS(=O)(=O)c1cc(F)cc(C2(OCC3CC3)CCC(C(=O)O)(c3ccc(F)cc3)CC2)c1
InChIInChI=1S/C24H26F2O5S/c1-32(29,30)21-13-18(12-20(26)14-21)24(31-15-16-2-3-16)10-8-23(9-11-24,22(27)28)17-4-6-19(25)7-5-17/h4-7,12-14,16H,2-3,8-11,15H2,1H3,(H,27,28)
InChIKeyTVYRBPFOQDYTPQ-UHFFFAOYSA-N
MW464.53 g/mol
LogP4.59
Rot. Bonds7

About 4-(cyclopropylmethoxy)-4-(3-fluoro-5-methylsulfonylphenyl)-1-(4-fluorophenyl)cyclohexane-1-carboxylic acid

4-(cyclopropylmethoxy)-4-(3-fluoro-5-methylsulfonylphenyl)-1-(4-fluorophenyl)cyclohexane-1-carboxylic acid (PubChem CID 59442680) has the molecular formula C24H26F2O5S and a molecular weight of 464.53 g/mol. Its IUPAC name is 4-(cyclopropylmethoxy)-4-(3-fluoro-5-methylsulfonylphenyl)-1-(4-fluorophenyl)cyclohexane-1-carboxylic acid.

Molecular Properties

Compound Name4-(cyclopropylmethoxy)-4-(3-fluoro-5-methylsulfonylphenyl)-1-(4-fluorophenyl)cyclohexane-1-carboxylic acid
PubChem CID59442680
Molecular FormulaC24H26F2O5S
Molecular Weight464.53 g/mol
Exact Mass464.15
IUPAC Name4-(cyclopropylmethoxy)-4-(3-fluoro-5-methylsulfonylphenyl)-1-(4-fluorophenyl)cyclohexane-1-carboxylic acid
SMILESCS(=O)(=O)c1cc(F)cc(C2(OCC3CC3)CCC(C(=O)O)(c3ccc(F)cc3)CC2)c1
InChIInChI=1S/C24H26F2O5S/c1-32(29,30)21-13-18(12-20(26)14-21)24(31-15-16-2-3-16)10-8-23(9-11-24,22(27)28)17-4-6-19(25)7-5-17/h4-7,12-14,16H,2-3,8-11,15H2,1H3,(H,27,28)
InChIKeyTVYRBPFOQDYTPQ-UHFFFAOYSA-N
XLogP4.59
TPSA80.67 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500464.53
LogP ≤ 54.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-(cyclopropylmethoxy)-4-(3-fluoro-5-methylsulfonylphenyl)-1-(4-fluorophenyl)cyclohexane-1-carboxylic acid?
The IUPAC name of 4-(cyclopropylmethoxy)-4-(3-fluoro-5-methylsulfonylphenyl)-1-(4-fluorophenyl)cyclohexane-1-carboxylic acid (CID 59442680) is 4-(cyclopropylmethoxy)-4-(3-fluoro-5-methylsulfonylphenyl)-1-(4-fluorophenyl)cyclohexane-1-carboxylic acid.
What is the SMILES notation for 4-(cyclopropylmethoxy)-4-(3-fluoro-5-methylsulfonylphenyl)-1-(4-fluorophenyl)cyclohexane-1-carboxylic acid?
The canonical SMILES for 4-(cyclopropylmethoxy)-4-(3-fluoro-5-methylsulfonylphenyl)-1-(4-fluorophenyl)cyclohexane-1-carboxylic acid is CS(=O)(=O)c1cc(F)cc(C2(OCC3CC3)CCC(C(=O)O)(c3ccc(F)cc3)CC2)c1.
What is the InChIKey of 4-(cyclopropylmethoxy)-4-(3-fluoro-5-methylsulfonylphenyl)-1-(4-fluorophenyl)cyclohexane-1-carboxylic acid?
The InChIKey is TVYRBPFOQDYTPQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H26F2O5S/c1-32(29,30)21-13-18(12-20(26)14-21)24(31-15-16-2-3-16)10-8-23(9-11-24,22(27)28)17-4-6-19(25)7-5-17/h4-7,12-14,16H,2-3,8-11,15H2,1H3,(H,27,28).
What are the key properties of 4-(cyclopropylmethoxy)-4-(3-fluoro-5-methylsulfonylphenyl)-1-(4-fluorophenyl)cyclohexane-1-carboxylic acid?
4-(cyclopropylmethoxy)-4-(3-fluoro-5-methylsulfonylphenyl)-1-(4-fluorophenyl)cyclohexane-1-carboxylic acid has a molecular weight of 464.53 g/mol, XLogP of 4.59, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(cyclopropylmethoxy)-4-(3-fluoro-5-methylsulfonylphenyl)-1-(4-fluorophenyl)cyclohexane-1-carboxylic acid is sourced from PubChem (CID 59442680), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).