(3S)-3-cyclopropyl-2-fluoro-3-[3-[[4-(2-fluoro-5-methoxyphenyl)cyclohexyl]methoxy]phenyl]-2-methylpropanoic acid;sulfane

C27H34F2O4S — CID 157238722

About (3S)-3-cyclopropyl-2-fluoro-3-[3-[[4-(2-fluoro-5-methoxyphenyl)cyclohexyl]methoxy]phenyl]-2-methylpropanoic acid;sulfane

(3S)-3-cyclopropyl-2-fluoro-3-[3-[[4-(2-fluoro-5-methoxyphenyl)cyclohexyl]methoxy]phenyl]-2-methylpropanoic acid;sulfane (PubChem CID 157238722) has the molecular formula C27H34F2O4S and a molecular weight of 492.63 g/mol. Its IUPAC name is (3S)-3-cyclopropyl-2-fluoro-3-[3-[[4-(2-fluoro-5-methoxyphenyl)cyclohexyl]methoxy]phenyl]-2-methylpropanoic acid;sulfane.

Molecular Properties

• Compound Name: (3S)-3-cyclopropyl-2-fluoro-3-[3-[[4-(2-fluoro-5-methoxyphenyl)cyclohexyl]methoxy]phenyl]-2-methylpropanoic acid;sulfane
• PubChem CID: 157238722
• Molecular Formula: C27H34F2O4S
• Molecular Weight: 492.63 g/mol
• Exact Mass: 492.21
• IUPAC Name: (3S)-3-cyclopropyl-2-fluoro-3-[3-[[4-(2-fluoro-5-methoxyphenyl)cyclohexyl]methoxy]phenyl]-2-methylpropanoic acid;sulfane
• SMILES: COc1ccc(F)c(C2CCC(COc3cccc([C@H](C4CC4)C(C)(F)C(=O)O)c3)CC2)c1.S
• InChI: InChI=1S/C27H32F2O4.H2S/c1-27(29,26(30)31)25(19-10-11-19)20-4-3-5-22(14-20)33-16-17-6-8-18(9-7-17)23-15-21(32-2)12-13-24(23)28;/h3-5,12-15,17-19,25H,6-11,16H2,1-2H3,(H,30,31);1H2/t17?,18?,25-,27?;/m0./s1
• InChIKey: AUYMMHZGHWIKAJ-NFKHIVNZSA-N
• XLogP: 6.61
• TPSA: 55.76 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 3
• Rotatable Bonds: 9
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	492.63
LogP ≤ 5	6.61
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	3

Frequently Asked Questions

What is the IUPAC name of (3S)-3-cyclopropyl-2-fluoro-3-[3-[[4-(2-fluoro-5-methoxyphenyl)cyclohexyl]methoxy]phenyl]-2-methylpropanoic acid;sulfane?

The IUPAC name of (3S)-3-cyclopropyl-2-fluoro-3-[3-[[4-(2-fluoro-5-methoxyphenyl)cyclohexyl]methoxy]phenyl]-2-methylpropanoic acid;sulfane (CID 157238722) is (3S)-3-cyclopropyl-2-fluoro-3-[3-[[4-(2-fluoro-5-methoxyphenyl)cyclohexyl]methoxy]phenyl]-2-methylpropanoic acid;sulfane.

What is the SMILES notation for (3S)-3-cyclopropyl-2-fluoro-3-[3-[[4-(2-fluoro-5-methoxyphenyl)cyclohexyl]methoxy]phenyl]-2-methylpropanoic acid;sulfane?

The canonical SMILES for (3S)-3-cyclopropyl-2-fluoro-3-[3-[[4-(2-fluoro-5-methoxyphenyl)cyclohexyl]methoxy]phenyl]-2-methylpropanoic acid;sulfane is COc1ccc(F)c(C2CCC(COc3cccc([C@H](C4CC4)C(C)(F)C(=O)O)c3)CC2)c1.S.

What is the InChIKey of (3S)-3-cyclopropyl-2-fluoro-3-[3-[[4-(2-fluoro-5-methoxyphenyl)cyclohexyl]methoxy]phenyl]-2-methylpropanoic acid;sulfane?

The InChIKey is AUYMMHZGHWIKAJ-NFKHIVNZSA-N. The full InChI is InChI=1S/C27H32F2O4.H2S/c1-27(29,26(30)31)25(19-10-11-19)20-4-3-5-22(14-20)33-16-17-6-8-18(9-7-17)23-15-21(32-2)12-13-24(23)28;/h3-5,12-15,17-19,25H,6-11,16H2,1-2H3,(H,30,31);1H2/t17?,18?,25-,27?;/m0./s1.

What are the key properties of (3S)-3-cyclopropyl-2-fluoro-3-[3-[[4-(2-fluoro-5-methoxyphenyl)cyclohexyl]methoxy]phenyl]-2-methylpropanoic acid;sulfane?

(3S)-3-cyclopropyl-2-fluoro-3-[3-[[4-(2-fluoro-5-methoxyphenyl)cyclohexyl]methoxy]phenyl]-2-methylpropanoic acid;sulfane has a molecular weight of 492.63 g/mol, XLogP of 6.61, 9 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for (3S)-3-cyclopropyl-2-fluoro-3-[3-[[4-(2-fluoro-5-methoxyphenyl)cyclohexyl]methoxy]phenyl]-2-methylpropanoic acid;sulfane is sourced from PubChem (CID 157238722), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).