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

C27H32F2O5S — CID 59442626

IUPAC4-(3-tert-butylsulfonyl-5-fluorophenyl)-4-(cyclopropylmethoxy)-1-(4-fluorophenyl)cyclohexane-1-carboxylic acid
SMILESCC(C)(C)S(=O)(=O)c1cc(F)cc(C2(OCC3CC3)CCC(C(=O)O)(c3ccc(F)cc3)CC2)c1
InChIInChI=1S/C27H32F2O5S/c1-25(2,3)35(32,33)23-15-20(14-22(29)16-23)27(34-17-18-4-5-18)12-10-26(11-13-27,24(30)31)19-6-8-21(28)9-7-19/h6-9,14-16,18H,4-5,10-13,17H2,1-3H3,(H,30,31)
InChIKeyYYUNAFZKEZNKGX-UHFFFAOYSA-N
MW506.61 g/mol
LogP5.76
Rot. Bonds7

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

4-(3-tert-butylsulfonyl-5-fluorophenyl)-4-(cyclopropylmethoxy)-1-(4-fluorophenyl)cyclohexane-1-carboxylic acid (PubChem CID 59442626) has the molecular formula C27H32F2O5S and a molecular weight of 506.61 g/mol. Its IUPAC name is 4-(3-tert-butylsulfonyl-5-fluorophenyl)-4-(cyclopropylmethoxy)-1-(4-fluorophenyl)cyclohexane-1-carboxylic acid.

Molecular Properties

Compound Name4-(3-tert-butylsulfonyl-5-fluorophenyl)-4-(cyclopropylmethoxy)-1-(4-fluorophenyl)cyclohexane-1-carboxylic acid
PubChem CID59442626
Molecular FormulaC27H32F2O5S
Molecular Weight506.61 g/mol
Exact Mass506.19
IUPAC Name4-(3-tert-butylsulfonyl-5-fluorophenyl)-4-(cyclopropylmethoxy)-1-(4-fluorophenyl)cyclohexane-1-carboxylic acid
SMILESCC(C)(C)S(=O)(=O)c1cc(F)cc(C2(OCC3CC3)CCC(C(=O)O)(c3ccc(F)cc3)CC2)c1
InChIInChI=1S/C27H32F2O5S/c1-25(2,3)35(32,33)23-15-20(14-22(29)16-23)27(34-17-18-4-5-18)12-10-26(11-13-27,24(30)31)19-6-8-21(28)9-7-19/h6-9,14-16,18H,4-5,10-13,17H2,1-3H3,(H,30,31)
InChIKeyYYUNAFZKEZNKGX-UHFFFAOYSA-N
XLogP5.76
TPSA80.67 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500506.61
LogP ≤ 55.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 4-(3-tert-butylsulfonyl-5-fluorophenyl)-4-(cyclopropylmethoxy)-1-(4-fluorophenyl)cyclohexane-1-carboxylic acid with MolForge

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Related Compounds

US9771320, Example 42
CID 118212565
US9771320, Example 37
CID 118212059
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-(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-(3-tert-butylsulfonyl-5-fluorophenyl)-4-(cyclopropylmethoxy)-1-(4-fluorophenyl)cyclohexane-1-carboxylic acid?
The IUPAC name of 4-(3-tert-butylsulfonyl-5-fluorophenyl)-4-(cyclopropylmethoxy)-1-(4-fluorophenyl)cyclohexane-1-carboxylic acid (CID 59442626) is 4-(3-tert-butylsulfonyl-5-fluorophenyl)-4-(cyclopropylmethoxy)-1-(4-fluorophenyl)cyclohexane-1-carboxylic acid.
What is the SMILES notation for 4-(3-tert-butylsulfonyl-5-fluorophenyl)-4-(cyclopropylmethoxy)-1-(4-fluorophenyl)cyclohexane-1-carboxylic acid?
The canonical SMILES for 4-(3-tert-butylsulfonyl-5-fluorophenyl)-4-(cyclopropylmethoxy)-1-(4-fluorophenyl)cyclohexane-1-carboxylic acid is CC(C)(C)S(=O)(=O)c1cc(F)cc(C2(OCC3CC3)CCC(C(=O)O)(c3ccc(F)cc3)CC2)c1.
What is the InChIKey of 4-(3-tert-butylsulfonyl-5-fluorophenyl)-4-(cyclopropylmethoxy)-1-(4-fluorophenyl)cyclohexane-1-carboxylic acid?
The InChIKey is YYUNAFZKEZNKGX-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H32F2O5S/c1-25(2,3)35(32,33)23-15-20(14-22(29)16-23)27(34-17-18-4-5-18)12-10-26(11-13-27,24(30)31)19-6-8-21(28)9-7-19/h6-9,14-16,18H,4-5,10-13,17H2,1-3H3,(H,30,31).
What are the key properties of 4-(3-tert-butylsulfonyl-5-fluorophenyl)-4-(cyclopropylmethoxy)-1-(4-fluorophenyl)cyclohexane-1-carboxylic acid?
4-(3-tert-butylsulfonyl-5-fluorophenyl)-4-(cyclopropylmethoxy)-1-(4-fluorophenyl)cyclohexane-1-carboxylic acid has a molecular weight of 506.61 g/mol, XLogP of 5.76, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3-tert-butylsulfonyl-5-fluorophenyl)-4-(cyclopropylmethoxy)-1-(4-fluorophenyl)cyclohexane-1-carboxylic acid is sourced from PubChem (CID 59442626), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).