(3S,4R)-1-(2,4-dichloro-3-nitrophenyl)sulfonylpyrrolidine-3,4-diol

C10H10Cl2N2O6S — CID 104861912

IUPAC(3S,4R)-1-(2,4-dichloro-3-nitrophenyl)sulfonylpyrrolidine-3,4-diol
SMILESO=[N+]([O-])c1c(Cl)ccc(S(=O)(=O)N2C[C@@H](O)[C@@H](O)C2)c1Cl
InChIInChI=1S/C10H10Cl2N2O6S/c11-5-1-2-8(9(12)10(5)14(17)18)21(19,20)13-3-6(15)7(16)4-13/h1-2,6-7,15-16H,3-4H2/t6-,7+
InChIKeyLIVIZMRXHSRCDH-KNVOCYPGSA-N
MW357.17 g/mol
LogP0.63
Rot. Bonds3

About (3S,4R)-1-(2,4-dichloro-3-nitrophenyl)sulfonylpyrrolidine-3,4-diol

(3S,4R)-1-(2,4-dichloro-3-nitrophenyl)sulfonylpyrrolidine-3,4-diol (PubChem CID 104861912) has the molecular formula C10H10Cl2N2O6S and a molecular weight of 357.17 g/mol. Its IUPAC name is (3S,4R)-1-(2,4-dichloro-3-nitrophenyl)sulfonylpyrrolidine-3,4-diol.

Molecular Properties

Compound Name(3S,4R)-1-(2,4-dichloro-3-nitrophenyl)sulfonylpyrrolidine-3,4-diol
PubChem CID104861912
Molecular FormulaC10H10Cl2N2O6S
Molecular Weight357.17 g/mol
Exact Mass355.96
IUPAC Name(3S,4R)-1-(2,4-dichloro-3-nitrophenyl)sulfonylpyrrolidine-3,4-diol
SMILESO=[N+]([O-])c1c(Cl)ccc(S(=O)(=O)N2C[C@@H](O)[C@@H](O)C2)c1Cl
InChIInChI=1S/C10H10Cl2N2O6S/c11-5-1-2-8(9(12)10(5)14(17)18)21(19,20)13-3-6(15)7(16)4-13/h1-2,6-7,15-16H,3-4H2/t6-,7+
InChIKeyLIVIZMRXHSRCDH-KNVOCYPGSA-N
XLogP0.63
TPSA120.98 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500357.17
LogP ≤ 50.63
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (3S,4R)-1-(2,4-dichloro-3-nitrophenyl)sulfonylpyrrolidine-3,4-diol?
The IUPAC name of (3S,4R)-1-(2,4-dichloro-3-nitrophenyl)sulfonylpyrrolidine-3,4-diol (CID 104861912) is (3S,4R)-1-(2,4-dichloro-3-nitrophenyl)sulfonylpyrrolidine-3,4-diol.
What is the SMILES notation for (3S,4R)-1-(2,4-dichloro-3-nitrophenyl)sulfonylpyrrolidine-3,4-diol?
The canonical SMILES for (3S,4R)-1-(2,4-dichloro-3-nitrophenyl)sulfonylpyrrolidine-3,4-diol is O=[N+]([O-])c1c(Cl)ccc(S(=O)(=O)N2C[C@@H](O)[C@@H](O)C2)c1Cl.
What is the InChIKey of (3S,4R)-1-(2,4-dichloro-3-nitrophenyl)sulfonylpyrrolidine-3,4-diol?
The InChIKey is LIVIZMRXHSRCDH-KNVOCYPGSA-N. The full InChI is InChI=1S/C10H10Cl2N2O6S/c11-5-1-2-8(9(12)10(5)14(17)18)21(19,20)13-3-6(15)7(16)4-13/h1-2,6-7,15-16H,3-4H2/t6-,7+.
What are the key properties of (3S,4R)-1-(2,4-dichloro-3-nitrophenyl)sulfonylpyrrolidine-3,4-diol?
(3S,4R)-1-(2,4-dichloro-3-nitrophenyl)sulfonylpyrrolidine-3,4-diol has a molecular weight of 357.17 g/mol, XLogP of 0.63, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,4R)-1-(2,4-dichloro-3-nitrophenyl)sulfonylpyrrolidine-3,4-diol is sourced from PubChem (CID 104861912), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).