(2S,4R)-2-[(2,4,5-trifluorophenyl)methoxymethyl]-4-tritylsulfanylpyrrolidine-1-sulfonic acid

C31H28F3NO4S2 — CID 69431302

IUPAC(2S,4R)-2-[(2,4,5-trifluorophenyl)methoxymethyl]-4-tritylsulfanylpyrrolidine-1-sulfonic acid
SMILESO=S(=O)(O)N1C[C@H](SC(c2ccccc2)(c2ccccc2)c2ccccc2)C[C@H]1COCc1cc(F)c(F)cc1F
InChIInChI=1S/C31H28F3NO4S2/c32-28-18-30(34)29(33)16-22(28)20-39-21-26-17-27(19-35(26)41(36,37)38)40-31(23-10-4-1-5-11-23,24-12-6-2-7-13-24)25-14-8-3-9-15-25/h1-16,18,26-27H,17,19-21H2,(H,36,37,38)/t26-,27+/m0/s1
InChIKeyIQIYDYAWZSOAGX-RRPNLBNLSA-N
MW599.70 g/mol
LogP6.59
Rot. Bonds10

About (2S,4R)-2-[(2,4,5-trifluorophenyl)methoxymethyl]-4-tritylsulfanylpyrrolidine-1-sulfonic acid

(2S,4R)-2-[(2,4,5-trifluorophenyl)methoxymethyl]-4-tritylsulfanylpyrrolidine-1-sulfonic acid (PubChem CID 69431302) has the molecular formula C31H28F3NO4S2 and a molecular weight of 599.70 g/mol. Its IUPAC name is (2S,4R)-2-[(2,4,5-trifluorophenyl)methoxymethyl]-4-tritylsulfanylpyrrolidine-1-sulfonic acid.

Molecular Properties

Compound Name(2S,4R)-2-[(2,4,5-trifluorophenyl)methoxymethyl]-4-tritylsulfanylpyrrolidine-1-sulfonic acid
PubChem CID69431302
Molecular FormulaC31H28F3NO4S2
Molecular Weight599.70 g/mol
Exact Mass599.14
IUPAC Name(2S,4R)-2-[(2,4,5-trifluorophenyl)methoxymethyl]-4-tritylsulfanylpyrrolidine-1-sulfonic acid
SMILESO=S(=O)(O)N1C[C@H](SC(c2ccccc2)(c2ccccc2)c2ccccc2)C[C@H]1COCc1cc(F)c(F)cc1F
InChIInChI=1S/C31H28F3NO4S2/c32-28-18-30(34)29(33)16-22(28)20-39-21-26-17-27(19-35(26)41(36,37)38)40-31(23-10-4-1-5-11-23,24-12-6-2-7-13-24)25-14-8-3-9-15-25/h1-16,18,26-27H,17,19-21H2,(H,36,37,38)/t26-,27+/m0/s1
InChIKeyIQIYDYAWZSOAGX-RRPNLBNLSA-N
XLogP6.59
TPSA66.84 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500599.70
LogP ≤ 56.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}, {'alert_name': 'triphenyl_methyl-silyl', 'substructure': 'N/A'}

Analyze (2S,4R)-2-[(2,4,5-trifluorophenyl)methoxymethyl]-4-tritylsulfanylpyrrolidine-1-sulfonic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (2S,4R)-2-[(2,4,5-trifluorophenyl)methoxymethyl]-4-tritylsulfanylpyrrolidine-1-sulfonic acid?
The IUPAC name of (2S,4R)-2-[(2,4,5-trifluorophenyl)methoxymethyl]-4-tritylsulfanylpyrrolidine-1-sulfonic acid (CID 69431302) is (2S,4R)-2-[(2,4,5-trifluorophenyl)methoxymethyl]-4-tritylsulfanylpyrrolidine-1-sulfonic acid.
What is the SMILES notation for (2S,4R)-2-[(2,4,5-trifluorophenyl)methoxymethyl]-4-tritylsulfanylpyrrolidine-1-sulfonic acid?
The canonical SMILES for (2S,4R)-2-[(2,4,5-trifluorophenyl)methoxymethyl]-4-tritylsulfanylpyrrolidine-1-sulfonic acid is O=S(=O)(O)N1C[C@H](SC(c2ccccc2)(c2ccccc2)c2ccccc2)C[C@H]1COCc1cc(F)c(F)cc1F.
What is the InChIKey of (2S,4R)-2-[(2,4,5-trifluorophenyl)methoxymethyl]-4-tritylsulfanylpyrrolidine-1-sulfonic acid?
The InChIKey is IQIYDYAWZSOAGX-RRPNLBNLSA-N. The full InChI is InChI=1S/C31H28F3NO4S2/c32-28-18-30(34)29(33)16-22(28)20-39-21-26-17-27(19-35(26)41(36,37)38)40-31(23-10-4-1-5-11-23,24-12-6-2-7-13-24)25-14-8-3-9-15-25/h1-16,18,26-27H,17,19-21H2,(H,36,37,38)/t26-,27+/m0/s1.
What are the key properties of (2S,4R)-2-[(2,4,5-trifluorophenyl)methoxymethyl]-4-tritylsulfanylpyrrolidine-1-sulfonic acid?
(2S,4R)-2-[(2,4,5-trifluorophenyl)methoxymethyl]-4-tritylsulfanylpyrrolidine-1-sulfonic acid has a molecular weight of 599.70 g/mol, XLogP of 6.59, 10 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,4R)-2-[(2,4,5-trifluorophenyl)methoxymethyl]-4-tritylsulfanylpyrrolidine-1-sulfonic acid is sourced from PubChem (CID 69431302), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).