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

C25H28F2O5S — CID 59442579

IUPAC4-(cyclopropylmethoxy)-4-(3-ethylsulfonyl-5-fluorophenyl)-1-(4-fluorophenyl)cyclohexane-1-carboxylic acid
SMILESCCS(=O)(=O)c1cc(F)cc(C2(OCC3CC3)CCC(C(=O)O)(c3ccc(F)cc3)CC2)c1
InChIInChI=1S/C25H28F2O5S/c1-2-33(30,31)22-14-19(13-21(27)15-22)25(32-16-17-3-4-17)11-9-24(10-12-25,23(28)29)18-5-7-20(26)8-6-18/h5-8,13-15,17H,2-4,9-12,16H2,1H3,(H,28,29)
InChIKeyCDYYOIPFCCXRBG-UHFFFAOYSA-N
MW478.56 g/mol
LogP4.98
Rot. Bonds8

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

4-(cyclopropylmethoxy)-4-(3-ethylsulfonyl-5-fluorophenyl)-1-(4-fluorophenyl)cyclohexane-1-carboxylic acid (PubChem CID 59442579) has the molecular formula C25H28F2O5S and a molecular weight of 478.56 g/mol. Its IUPAC name is 4-(cyclopropylmethoxy)-4-(3-ethylsulfonyl-5-fluorophenyl)-1-(4-fluorophenyl)cyclohexane-1-carboxylic acid.

Molecular Properties

Compound Name4-(cyclopropylmethoxy)-4-(3-ethylsulfonyl-5-fluorophenyl)-1-(4-fluorophenyl)cyclohexane-1-carboxylic acid
PubChem CID59442579
Molecular FormulaC25H28F2O5S
Molecular Weight478.56 g/mol
Exact Mass478.16
IUPAC Name4-(cyclopropylmethoxy)-4-(3-ethylsulfonyl-5-fluorophenyl)-1-(4-fluorophenyl)cyclohexane-1-carboxylic acid
SMILESCCS(=O)(=O)c1cc(F)cc(C2(OCC3CC3)CCC(C(=O)O)(c3ccc(F)cc3)CC2)c1
InChIInChI=1S/C25H28F2O5S/c1-2-33(30,31)22-14-19(13-21(27)15-22)25(32-16-17-3-4-17)11-9-24(10-12-25,23(28)29)18-5-7-20(26)8-6-18/h5-8,13-15,17H,2-4,9-12,16H2,1H3,(H,28,29)
InChIKeyCDYYOIPFCCXRBG-UHFFFAOYSA-N
XLogP4.98
TPSA80.67 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500478.56
LogP ≤ 54.98
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-ethylsulfonyl-5-fluorophenyl)-1-(4-fluorophenyl)cyclohexane-1-carboxylic acid?
The IUPAC name of 4-(cyclopropylmethoxy)-4-(3-ethylsulfonyl-5-fluorophenyl)-1-(4-fluorophenyl)cyclohexane-1-carboxylic acid (CID 59442579) is 4-(cyclopropylmethoxy)-4-(3-ethylsulfonyl-5-fluorophenyl)-1-(4-fluorophenyl)cyclohexane-1-carboxylic acid.
What is the SMILES notation for 4-(cyclopropylmethoxy)-4-(3-ethylsulfonyl-5-fluorophenyl)-1-(4-fluorophenyl)cyclohexane-1-carboxylic acid?
The canonical SMILES for 4-(cyclopropylmethoxy)-4-(3-ethylsulfonyl-5-fluorophenyl)-1-(4-fluorophenyl)cyclohexane-1-carboxylic acid is CCS(=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-ethylsulfonyl-5-fluorophenyl)-1-(4-fluorophenyl)cyclohexane-1-carboxylic acid?
The InChIKey is CDYYOIPFCCXRBG-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H28F2O5S/c1-2-33(30,31)22-14-19(13-21(27)15-22)25(32-16-17-3-4-17)11-9-24(10-12-25,23(28)29)18-5-7-20(26)8-6-18/h5-8,13-15,17H,2-4,9-12,16H2,1H3,(H,28,29).
What are the key properties of 4-(cyclopropylmethoxy)-4-(3-ethylsulfonyl-5-fluorophenyl)-1-(4-fluorophenyl)cyclohexane-1-carboxylic acid?
4-(cyclopropylmethoxy)-4-(3-ethylsulfonyl-5-fluorophenyl)-1-(4-fluorophenyl)cyclohexane-1-carboxylic acid has a molecular weight of 478.56 g/mol, XLogP of 4.98, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(cyclopropylmethoxy)-4-(3-ethylsulfonyl-5-fluorophenyl)-1-(4-fluorophenyl)cyclohexane-1-carboxylic acid is sourced from PubChem (CID 59442579), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).