(3R,4S)-4-(4-chlorophenyl)sulfonyl-3-(hydroxymethyl)pyrrolidin-3-ol

C11H14ClNO4S — CID 134369045

IUPAC(3R,4S)-4-(4-chlorophenyl)sulfonyl-3-(hydroxymethyl)pyrrolidin-3-ol
SMILESO=S(=O)(c1ccc(Cl)cc1)[C@H]1CNC[C@@]1(O)CO
InChIInChI=1S/C11H14ClNO4S/c12-8-1-3-9(4-2-8)18(16,17)10-5-13-6-11(10,15)7-14/h1-4,10,13-15H,5-7H2/t10-,11+/m0/s1
InChIKeyRVKKGWLKIQGMDH-WDEREUQCSA-N
MW291.76 g/mol
LogP-0.19
Rot. Bonds3

About (3R,4S)-4-(4-chlorophenyl)sulfonyl-3-(hydroxymethyl)pyrrolidin-3-ol

(3R,4S)-4-(4-chlorophenyl)sulfonyl-3-(hydroxymethyl)pyrrolidin-3-ol (PubChem CID 134369045) has the molecular formula C11H14ClNO4S and a molecular weight of 291.76 g/mol. Its IUPAC name is (3R,4S)-4-(4-chlorophenyl)sulfonyl-3-(hydroxymethyl)pyrrolidin-3-ol.

Molecular Properties

Compound Name(3R,4S)-4-(4-chlorophenyl)sulfonyl-3-(hydroxymethyl)pyrrolidin-3-ol
PubChem CID134369045
Molecular FormulaC11H14ClNO4S
Molecular Weight291.76 g/mol
Exact Mass291.03
IUPAC Name(3R,4S)-4-(4-chlorophenyl)sulfonyl-3-(hydroxymethyl)pyrrolidin-3-ol
SMILESO=S(=O)(c1ccc(Cl)cc1)[C@H]1CNC[C@@]1(O)CO
InChIInChI=1S/C11H14ClNO4S/c12-8-1-3-9(4-2-8)18(16,17)10-5-13-6-11(10,15)7-14/h1-4,10,13-15H,5-7H2/t10-,11+/m0/s1
InChIKeyRVKKGWLKIQGMDH-WDEREUQCSA-N
XLogP-0.19
TPSA86.63 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.76
LogP ≤ 5-0.19
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (3R,4S)-4-(4-chlorophenyl)sulfonyl-3-(hydroxymethyl)pyrrolidin-3-ol?
The IUPAC name of (3R,4S)-4-(4-chlorophenyl)sulfonyl-3-(hydroxymethyl)pyrrolidin-3-ol (CID 134369045) is (3R,4S)-4-(4-chlorophenyl)sulfonyl-3-(hydroxymethyl)pyrrolidin-3-ol.
What is the SMILES notation for (3R,4S)-4-(4-chlorophenyl)sulfonyl-3-(hydroxymethyl)pyrrolidin-3-ol?
The canonical SMILES for (3R,4S)-4-(4-chlorophenyl)sulfonyl-3-(hydroxymethyl)pyrrolidin-3-ol is O=S(=O)(c1ccc(Cl)cc1)[C@H]1CNC[C@@]1(O)CO.
What is the InChIKey of (3R,4S)-4-(4-chlorophenyl)sulfonyl-3-(hydroxymethyl)pyrrolidin-3-ol?
The InChIKey is RVKKGWLKIQGMDH-WDEREUQCSA-N. The full InChI is InChI=1S/C11H14ClNO4S/c12-8-1-3-9(4-2-8)18(16,17)10-5-13-6-11(10,15)7-14/h1-4,10,13-15H,5-7H2/t10-,11+/m0/s1.
What are the key properties of (3R,4S)-4-(4-chlorophenyl)sulfonyl-3-(hydroxymethyl)pyrrolidin-3-ol?
(3R,4S)-4-(4-chlorophenyl)sulfonyl-3-(hydroxymethyl)pyrrolidin-3-ol has a molecular weight of 291.76 g/mol, XLogP of -0.19, 3 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,4S)-4-(4-chlorophenyl)sulfonyl-3-(hydroxymethyl)pyrrolidin-3-ol is sourced from PubChem (CID 134369045), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).