[4-[4-[(2S)-3-[4-(4-fluorophenyl)-4-hydroxybutyl]-1-phenyl-5-sulfanylidenepyrrolidin-2-yl]-3-hydroxyphenyl]phenyl]phosphonic acid

C32H31FNO5PS — CID 163510427

About [4-[4-[(2S)-3-[4-(4-fluorophenyl)-4-hydroxybutyl]-1-phenyl-5-sulfanylidenepyrrolidin-2-yl]-3-hydroxyphenyl]phenyl]phosphonic acid

[4-[4-[(2S)-3-[4-(4-fluorophenyl)-4-hydroxybutyl]-1-phenyl-5-sulfanylidenepyrrolidin-2-yl]-3-hydroxyphenyl]phenyl]phosphonic acid (PubChem CID 163510427) has the molecular formula C32H31FNO5PS and a molecular weight of 591.64 g/mol. Its IUPAC name is [4-[4-[(2S)-3-[4-(4-fluorophenyl)-4-hydroxybutyl]-1-phenyl-5-sulfanylidenepyrrolidin-2-yl]-3-hydroxyphenyl]phenyl]phosphonic acid.

Molecular Properties

• Compound Name: [4-[4-[(2S)-3-[4-(4-fluorophenyl)-4-hydroxybutyl]-1-phenyl-5-sulfanylidenepyrrolidin-2-yl]-3-hydroxyphenyl]phenyl]phosphonic acid
• PubChem CID: 163510427
• Molecular Formula: C32H31FNO5PS
• Molecular Weight: 591.64 g/mol
• Exact Mass: 591.16
• IUPAC Name: [4-[4-[(2S)-3-[4-(4-fluorophenyl)-4-hydroxybutyl]-1-phenyl-5-sulfanylidenepyrrolidin-2-yl]-3-hydroxyphenyl]phenyl]phosphonic acid
• SMILES: O=P(O)(O)c1ccc(-c2ccc([C@@H]3C(CCCC(O)c4ccc(F)cc4)CC(=S)N3c3ccccc3)c(O)c2)cc1
• InChI: InChI=1S/C32H31FNO5PS/c33-25-14-9-22(10-15-25)29(35)8-4-5-24-20-31(41)34(26-6-2-1-3-7-26)32(24)28-18-13-23(19-30(28)36)21-11-16-27(17-12-21)40(37,38)39/h1-3,6-7,9-19,24,29,32,35-36H,4-5,8,20H2,(H2,37,38,39)/t24?,29?,32-/m0/s1
• InChIKey: DCFVMPAFFNZJES-SWIHTBBNSA-N
• XLogP: 6.80
• TPSA: 101.23 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 4
• Rotatable Bonds: 9
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	591.64
LogP ≤ 5	6.80
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'mannich_A(296)', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [4-[4-[(2S)-3-[4-(4-fluorophenyl)-4-hydroxybutyl]-1-phenyl-5-sulfanylidenepyrrolidin-2-yl]-3-hydroxyphenyl]phenyl]phosphonic acid?

The IUPAC name of [4-[4-[(2S)-3-[4-(4-fluorophenyl)-4-hydroxybutyl]-1-phenyl-5-sulfanylidenepyrrolidin-2-yl]-3-hydroxyphenyl]phenyl]phosphonic acid (CID 163510427) is [4-[4-[(2S)-3-[4-(4-fluorophenyl)-4-hydroxybutyl]-1-phenyl-5-sulfanylidenepyrrolidin-2-yl]-3-hydroxyphenyl]phenyl]phosphonic acid.

What is the SMILES notation for [4-[4-[(2S)-3-[4-(4-fluorophenyl)-4-hydroxybutyl]-1-phenyl-5-sulfanylidenepyrrolidin-2-yl]-3-hydroxyphenyl]phenyl]phosphonic acid?

The canonical SMILES for [4-[4-[(2S)-3-[4-(4-fluorophenyl)-4-hydroxybutyl]-1-phenyl-5-sulfanylidenepyrrolidin-2-yl]-3-hydroxyphenyl]phenyl]phosphonic acid is O=P(O)(O)c1ccc(-c2ccc([C@@H]3C(CCCC(O)c4ccc(F)cc4)CC(=S)N3c3ccccc3)c(O)c2)cc1.

What is the InChIKey of [4-[4-[(2S)-3-[4-(4-fluorophenyl)-4-hydroxybutyl]-1-phenyl-5-sulfanylidenepyrrolidin-2-yl]-3-hydroxyphenyl]phenyl]phosphonic acid?

The InChIKey is DCFVMPAFFNZJES-SWIHTBBNSA-N. The full InChI is InChI=1S/C32H31FNO5PS/c33-25-14-9-22(10-15-25)29(35)8-4-5-24-20-31(41)34(26-6-2-1-3-7-26)32(24)28-18-13-23(19-30(28)36)21-11-16-27(17-12-21)40(37,38)39/h1-3,6-7,9-19,24,29,32,35-36H,4-5,8,20H2,(H2,37,38,39)/t24?,29?,32-/m0/s1.

What are the key properties of [4-[4-[(2S)-3-[4-(4-fluorophenyl)-4-hydroxybutyl]-1-phenyl-5-sulfanylidenepyrrolidin-2-yl]-3-hydroxyphenyl]phenyl]phosphonic acid?

[4-[4-[(2S)-3-[4-(4-fluorophenyl)-4-hydroxybutyl]-1-phenyl-5-sulfanylidenepyrrolidin-2-yl]-3-hydroxyphenyl]phenyl]phosphonic acid has a molecular weight of 591.64 g/mol, XLogP of 6.80, 9 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for [4-[4-[(2S)-3-[4-(4-fluorophenyl)-4-hydroxybutyl]-1-phenyl-5-sulfanylidenepyrrolidin-2-yl]-3-hydroxyphenyl]phenyl]phosphonic acid is sourced from PubChem (CID 163510427), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).