sodium (3S,4R)-1-benzyl-4-(4-chlorophenyl)pyrrolidine-3-sulfinate

C17H17ClNNaO2S — CID 165455948

IUPACsodium (3S,4R)-1-benzyl-4-(4-chlorophenyl)pyrrolidine-3-sulfinate
SMILESO=S([O-])[C@@H]1CN(Cc2ccccc2)C[C@H]1c1ccc(Cl)cc1.[Na+]
InChIInChI=1S/C17H18ClNO2S.Na/c18-15-8-6-14(7-9-15)16-11-19(12-17(16)22(20)21)10-13-4-2-1-3-5-13;/h1-9,16-17H,10-12H2,(H,20,21);/q;+1/p-1/t16-,17+;/m0./s1
InChIKeyPOVUCMXTPBJJNT-MCJVGQIASA-M
MW357.84 g/mol
LogP0.19
Rot. Bonds4

About sodium (3S,4R)-1-benzyl-4-(4-chlorophenyl)pyrrolidine-3-sulfinate

sodium (3S,4R)-1-benzyl-4-(4-chlorophenyl)pyrrolidine-3-sulfinate (PubChem CID 165455948) has the molecular formula C17H17ClNNaO2S and a molecular weight of 357.84 g/mol. Its IUPAC name is sodium (3S,4R)-1-benzyl-4-(4-chlorophenyl)pyrrolidine-3-sulfinate.

Molecular Properties

Compound Namesodium (3S,4R)-1-benzyl-4-(4-chlorophenyl)pyrrolidine-3-sulfinate
PubChem CID165455948
Molecular FormulaC17H17ClNNaO2S
Molecular Weight357.84 g/mol
Exact Mass357.06
IUPAC Namesodium (3S,4R)-1-benzyl-4-(4-chlorophenyl)pyrrolidine-3-sulfinate
SMILESO=S([O-])[C@@H]1CN(Cc2ccccc2)C[C@H]1c1ccc(Cl)cc1.[Na+]
InChIInChI=1S/C17H18ClNO2S.Na/c18-15-8-6-14(7-9-15)16-11-19(12-17(16)22(20)21)10-13-4-2-1-3-5-13;/h1-9,16-17H,10-12H2,(H,20,21);/q;+1/p-1/t16-,17+;/m0./s1
InChIKeyPOVUCMXTPBJJNT-MCJVGQIASA-M
XLogP0.19
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500357.84
LogP ≤ 50.19
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'sulfinic_acid', 'substructure': 'N/A'}

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Related Compounds

sodium (3S,4R)-1-benzyl-4-phenylpyrrolidine-3-sulfinate
CID 165454873
1-benzyl-4-(4-chlorophenyl)pyrrolidine-3-carbonitrile
CID 4991366
1-benzyl-3,4-diphenylpyrrolidine
CID 5136126
1-benzyl-3-(4-chlorophenyl)piperidin-4-one
CID 18001162
[(3S,4S)-1-benzyl-3-(4-chlorophenyl)piperidin-4-yl]methanediol
CID 59438124
2-[1-benzyl-3-(4-chlorophenyl)piperidin-4-yl]ethanamine
CID 68756665
1-benzyl-4-phenylpyrrolidin-3-ol
CID 12044053
(1R)-1-[(3R,4R)-1-benzyl-3-(4-chlorophenyl)piperidin-4-yl]ethanol;(1S)-1-[(3R,4R)-1-benzyl-3-(4-chlorophenyl)piperidin-4-yl]ethanol
CID 162260997
5-benzyl-3-(4-chlorophenyl)-2,3,3a,4,6,7-hexahydropyrazolo[4,3-c]pyridine
CID 110537338
(4S)-1-benzyl-3-methyl-4-phenylpyrrolidine
CID 71104653
1-benzyl-3-methyl-4-phenylpyrrolidine
CID 3522572
(3S,4R)-1-benzyl-4-phenylpyrrolidine-3-carboxylic acid
CID 12922299

Frequently Asked Questions

What is the IUPAC name of sodium (3S,4R)-1-benzyl-4-(4-chlorophenyl)pyrrolidine-3-sulfinate?
The IUPAC name of sodium (3S,4R)-1-benzyl-4-(4-chlorophenyl)pyrrolidine-3-sulfinate (CID 165455948) is sodium (3S,4R)-1-benzyl-4-(4-chlorophenyl)pyrrolidine-3-sulfinate.
What is the SMILES notation for sodium (3S,4R)-1-benzyl-4-(4-chlorophenyl)pyrrolidine-3-sulfinate?
The canonical SMILES for sodium (3S,4R)-1-benzyl-4-(4-chlorophenyl)pyrrolidine-3-sulfinate is O=S([O-])[C@@H]1CN(Cc2ccccc2)C[C@H]1c1ccc(Cl)cc1.[Na+].
What is the InChIKey of sodium (3S,4R)-1-benzyl-4-(4-chlorophenyl)pyrrolidine-3-sulfinate?
The InChIKey is POVUCMXTPBJJNT-MCJVGQIASA-M. The full InChI is InChI=1S/C17H18ClNO2S.Na/c18-15-8-6-14(7-9-15)16-11-19(12-17(16)22(20)21)10-13-4-2-1-3-5-13;/h1-9,16-17H,10-12H2,(H,20,21);/q;+1/p-1/t16-,17+;/m0./s1.
What are the key properties of sodium (3S,4R)-1-benzyl-4-(4-chlorophenyl)pyrrolidine-3-sulfinate?
sodium (3S,4R)-1-benzyl-4-(4-chlorophenyl)pyrrolidine-3-sulfinate has a molecular weight of 357.84 g/mol, XLogP of 0.19, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for sodium (3S,4R)-1-benzyl-4-(4-chlorophenyl)pyrrolidine-3-sulfinate is sourced from PubChem (CID 165455948), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).