(3R,4S)-4-(3-fluoro-4-isocyanophenyl)sulfonyl-1-[2-fluoro-4-(trifluoromethyl)phenyl]sulfonyl-3-(hydroxymethyl)pyrrolidin-3-ol

C19H15F5N2O6S2 — CID 160754911

About (3R,4S)-4-(3-fluoro-4-isocyanophenyl)sulfonyl-1-[2-fluoro-4-(trifluoromethyl)phenyl]sulfonyl-3-(hydroxymethyl)pyrrolidin-3-ol

(3R,4S)-4-(3-fluoro-4-isocyanophenyl)sulfonyl-1-[2-fluoro-4-(trifluoromethyl)phenyl]sulfonyl-3-(hydroxymethyl)pyrrolidin-3-ol (PubChem CID 160754911) has the molecular formula C19H15F5N2O6S2 and a molecular weight of 526.46 g/mol. Its IUPAC name is (3R,4S)-4-(3-fluoro-4-isocyanophenyl)sulfonyl-1-[2-fluoro-4-(trifluoromethyl)phenyl]sulfonyl-3-(hydroxymethyl)pyrrolidin-3-ol.

Molecular Properties

• Compound Name: (3R,4S)-4-(3-fluoro-4-isocyanophenyl)sulfonyl-1-[2-fluoro-4-(trifluoromethyl)phenyl]sulfonyl-3-(hydroxymethyl)pyrrolidin-3-ol
• PubChem CID: 160754911
• Molecular Formula: C19H15F5N2O6S2
• Molecular Weight: 526.46 g/mol
• Exact Mass: 526.03
• IUPAC Name: (3R,4S)-4-(3-fluoro-4-isocyanophenyl)sulfonyl-1-[2-fluoro-4-(trifluoromethyl)phenyl]sulfonyl-3-(hydroxymethyl)pyrrolidin-3-ol
• SMILES: [C-]#[N+]c1ccc(S(=O)(=O)[C@H]2CN(S(=O)(=O)c3ccc(C(F)(F)F)cc3F)C[C@@]2(O)CO)cc1F
• InChI: InChI=1S/C19H15F5N2O6S2/c1-25-15-4-3-12(7-13(15)20)33(29,30)17-8-26(9-18(17,28)10-27)34(31,32)16-5-2-11(6-14(16)21)19(22,23)24/h2-7,17,27-28H,8-10H2/t17-,18+/m0/s1
• InChIKey: RXHMMWKYOUZMOU-ZWKOTPCHSA-N
• XLogP: 2.10
• TPSA: 116.34 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	526.46
LogP ≤ 5	2.10
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (3R,4S)-4-(3-fluoro-4-isocyanophenyl)sulfonyl-1-[2-fluoro-4-(trifluoromethyl)phenyl]sulfonyl-3-(hydroxymethyl)pyrrolidin-3-ol?

The IUPAC name of (3R,4S)-4-(3-fluoro-4-isocyanophenyl)sulfonyl-1-[2-fluoro-4-(trifluoromethyl)phenyl]sulfonyl-3-(hydroxymethyl)pyrrolidin-3-ol (CID 160754911) is (3R,4S)-4-(3-fluoro-4-isocyanophenyl)sulfonyl-1-[2-fluoro-4-(trifluoromethyl)phenyl]sulfonyl-3-(hydroxymethyl)pyrrolidin-3-ol.

What is the SMILES notation for (3R,4S)-4-(3-fluoro-4-isocyanophenyl)sulfonyl-1-[2-fluoro-4-(trifluoromethyl)phenyl]sulfonyl-3-(hydroxymethyl)pyrrolidin-3-ol?

The canonical SMILES for (3R,4S)-4-(3-fluoro-4-isocyanophenyl)sulfonyl-1-[2-fluoro-4-(trifluoromethyl)phenyl]sulfonyl-3-(hydroxymethyl)pyrrolidin-3-ol is [C-]#[N+]c1ccc(S(=O)(=O)[C@H]2CN(S(=O)(=O)c3ccc(C(F)(F)F)cc3F)C[C@@]2(O)CO)cc1F.

What is the InChIKey of (3R,4S)-4-(3-fluoro-4-isocyanophenyl)sulfonyl-1-[2-fluoro-4-(trifluoromethyl)phenyl]sulfonyl-3-(hydroxymethyl)pyrrolidin-3-ol?

The InChIKey is RXHMMWKYOUZMOU-ZWKOTPCHSA-N. The full InChI is InChI=1S/C19H15F5N2O6S2/c1-25-15-4-3-12(7-13(15)20)33(29,30)17-8-26(9-18(17,28)10-27)34(31,32)16-5-2-11(6-14(16)21)19(22,23)24/h2-7,17,27-28H,8-10H2/t17-,18+/m0/s1.

What are the key properties of (3R,4S)-4-(3-fluoro-4-isocyanophenyl)sulfonyl-1-[2-fluoro-4-(trifluoromethyl)phenyl]sulfonyl-3-(hydroxymethyl)pyrrolidin-3-ol?

(3R,4S)-4-(3-fluoro-4-isocyanophenyl)sulfonyl-1-[2-fluoro-4-(trifluoromethyl)phenyl]sulfonyl-3-(hydroxymethyl)pyrrolidin-3-ol has a molecular weight of 526.46 g/mol, XLogP of 2.10, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (3R,4S)-4-(3-fluoro-4-isocyanophenyl)sulfonyl-1-[2-fluoro-4-(trifluoromethyl)phenyl]sulfonyl-3-(hydroxymethyl)pyrrolidin-3-ol is sourced from PubChem (CID 160754911), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).