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

C28H34F2O5S — CID 59442630

IUPAC4-(3-tert-butylsulfonyl-5-fluoro-4-methylphenyl)-4-(cyclopropylmethoxy)-1-(4-fluorophenyl)cyclohexane-1-carboxylic acid
SMILESCc1c(F)cc(C2(OCC3CC3)CCC(C(=O)O)(c3ccc(F)cc3)CC2)cc1S(=O)(=O)C(C)(C)C
InChIInChI=1S/C28H34F2O5S/c1-18-23(30)15-21(16-24(18)36(33,34)26(2,3)4)28(35-17-19-5-6-19)13-11-27(12-14-28,25(31)32)20-7-9-22(29)10-8-20/h7-10,15-16,19H,5-6,11-14,17H2,1-4H3,(H,31,32)
InChIKeyIYKQPUQRPXLVSP-UHFFFAOYSA-N
MW520.64 g/mol
LogP6.06
Rot. Bonds7

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

4-(3-tert-butylsulfonyl-5-fluoro-4-methylphenyl)-4-(cyclopropylmethoxy)-1-(4-fluorophenyl)cyclohexane-1-carboxylic acid (PubChem CID 59442630) has the molecular formula C28H34F2O5S and a molecular weight of 520.64 g/mol. Its IUPAC name is 4-(3-tert-butylsulfonyl-5-fluoro-4-methylphenyl)-4-(cyclopropylmethoxy)-1-(4-fluorophenyl)cyclohexane-1-carboxylic acid.

Molecular Properties

Compound Name4-(3-tert-butylsulfonyl-5-fluoro-4-methylphenyl)-4-(cyclopropylmethoxy)-1-(4-fluorophenyl)cyclohexane-1-carboxylic acid
PubChem CID59442630
Molecular FormulaC28H34F2O5S
Molecular Weight520.64 g/mol
Exact Mass520.21
IUPAC Name4-(3-tert-butylsulfonyl-5-fluoro-4-methylphenyl)-4-(cyclopropylmethoxy)-1-(4-fluorophenyl)cyclohexane-1-carboxylic acid
SMILESCc1c(F)cc(C2(OCC3CC3)CCC(C(=O)O)(c3ccc(F)cc3)CC2)cc1S(=O)(=O)C(C)(C)C
InChIInChI=1S/C28H34F2O5S/c1-18-23(30)15-21(16-24(18)36(33,34)26(2,3)4)28(35-17-19-5-6-19)13-11-27(12-14-28,25(31)32)20-7-9-22(29)10-8-20/h7-10,15-16,19H,5-6,11-14,17H2,1-4H3,(H,31,32)
InChIKeyIYKQPUQRPXLVSP-UHFFFAOYSA-N
XLogP6.06
TPSA80.67 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500520.64
LogP ≤ 56.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-(3-tert-butylsulfonyl-5-fluoro-4-methylphenyl)-4-(cyclopropylmethoxy)-1-(4-fluorophenyl)cyclohexane-1-carboxylic acid?
The IUPAC name of 4-(3-tert-butylsulfonyl-5-fluoro-4-methylphenyl)-4-(cyclopropylmethoxy)-1-(4-fluorophenyl)cyclohexane-1-carboxylic acid (CID 59442630) is 4-(3-tert-butylsulfonyl-5-fluoro-4-methylphenyl)-4-(cyclopropylmethoxy)-1-(4-fluorophenyl)cyclohexane-1-carboxylic acid.
What is the SMILES notation for 4-(3-tert-butylsulfonyl-5-fluoro-4-methylphenyl)-4-(cyclopropylmethoxy)-1-(4-fluorophenyl)cyclohexane-1-carboxylic acid?
The canonical SMILES for 4-(3-tert-butylsulfonyl-5-fluoro-4-methylphenyl)-4-(cyclopropylmethoxy)-1-(4-fluorophenyl)cyclohexane-1-carboxylic acid is Cc1c(F)cc(C2(OCC3CC3)CCC(C(=O)O)(c3ccc(F)cc3)CC2)cc1S(=O)(=O)C(C)(C)C.
What is the InChIKey of 4-(3-tert-butylsulfonyl-5-fluoro-4-methylphenyl)-4-(cyclopropylmethoxy)-1-(4-fluorophenyl)cyclohexane-1-carboxylic acid?
The InChIKey is IYKQPUQRPXLVSP-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H34F2O5S/c1-18-23(30)15-21(16-24(18)36(33,34)26(2,3)4)28(35-17-19-5-6-19)13-11-27(12-14-28,25(31)32)20-7-9-22(29)10-8-20/h7-10,15-16,19H,5-6,11-14,17H2,1-4H3,(H,31,32).
What are the key properties of 4-(3-tert-butylsulfonyl-5-fluoro-4-methylphenyl)-4-(cyclopropylmethoxy)-1-(4-fluorophenyl)cyclohexane-1-carboxylic acid?
4-(3-tert-butylsulfonyl-5-fluoro-4-methylphenyl)-4-(cyclopropylmethoxy)-1-(4-fluorophenyl)cyclohexane-1-carboxylic acid has a molecular weight of 520.64 g/mol, XLogP of 6.06, 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-fluoro-4-methylphenyl)-4-(cyclopropylmethoxy)-1-(4-fluorophenyl)cyclohexane-1-carboxylic acid is sourced from PubChem (CID 59442630), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).