1-(5-chloro-4-nitrothiophen-2-yl)sulfonylpyrrolidine-3,4-diol

C8H9ClN2O6S2 — CID 106668722

IUPAC1-(5-chloro-4-nitrothiophen-2-yl)sulfonylpyrrolidine-3,4-diol
SMILESO=[N+]([O-])c1cc(S(=O)(=O)N2CC(O)C(O)C2)sc1Cl
InChIInChI=1S/C8H9ClN2O6S2/c9-8-4(11(14)15)1-7(18-8)19(16,17)10-2-5(12)6(13)3-10/h1,5-6,12-13H,2-3H2
InChIKeyHIUQXLRHZQLPBP-UHFFFAOYSA-N
MW328.76 g/mol
LogP0.04
Rot. Bonds3

About 1-(5-chloro-4-nitrothiophen-2-yl)sulfonylpyrrolidine-3,4-diol

1-(5-chloro-4-nitrothiophen-2-yl)sulfonylpyrrolidine-3,4-diol (PubChem CID 106668722) has the molecular formula C8H9ClN2O6S2 and a molecular weight of 328.76 g/mol. Its IUPAC name is 1-(5-chloro-4-nitrothiophen-2-yl)sulfonylpyrrolidine-3,4-diol.

Molecular Properties

Compound Name1-(5-chloro-4-nitrothiophen-2-yl)sulfonylpyrrolidine-3,4-diol
PubChem CID106668722
Molecular FormulaC8H9ClN2O6S2
Molecular Weight328.76 g/mol
Exact Mass327.96
IUPAC Name1-(5-chloro-4-nitrothiophen-2-yl)sulfonylpyrrolidine-3,4-diol
SMILESO=[N+]([O-])c1cc(S(=O)(=O)N2CC(O)C(O)C2)sc1Cl
InChIInChI=1S/C8H9ClN2O6S2/c9-8-4(11(14)15)1-7(18-8)19(16,17)10-2-5(12)6(13)3-10/h1,5-6,12-13H,2-3H2
InChIKeyHIUQXLRHZQLPBP-UHFFFAOYSA-N
XLogP0.04
TPSA120.98 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.76
LogP ≤ 50.04
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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 1-(5-chloro-4-nitrothiophen-2-yl)sulfonylpyrrolidine-3,4-diol?
The IUPAC name of 1-(5-chloro-4-nitrothiophen-2-yl)sulfonylpyrrolidine-3,4-diol (CID 106668722) is 1-(5-chloro-4-nitrothiophen-2-yl)sulfonylpyrrolidine-3,4-diol.
What is the SMILES notation for 1-(5-chloro-4-nitrothiophen-2-yl)sulfonylpyrrolidine-3,4-diol?
The canonical SMILES for 1-(5-chloro-4-nitrothiophen-2-yl)sulfonylpyrrolidine-3,4-diol is O=[N+]([O-])c1cc(S(=O)(=O)N2CC(O)C(O)C2)sc1Cl.
What is the InChIKey of 1-(5-chloro-4-nitrothiophen-2-yl)sulfonylpyrrolidine-3,4-diol?
The InChIKey is HIUQXLRHZQLPBP-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H9ClN2O6S2/c9-8-4(11(14)15)1-7(18-8)19(16,17)10-2-5(12)6(13)3-10/h1,5-6,12-13H,2-3H2.
What are the key properties of 1-(5-chloro-4-nitrothiophen-2-yl)sulfonylpyrrolidine-3,4-diol?
1-(5-chloro-4-nitrothiophen-2-yl)sulfonylpyrrolidine-3,4-diol has a molecular weight of 328.76 g/mol, XLogP of 0.04, 3 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(5-chloro-4-nitrothiophen-2-yl)sulfonylpyrrolidine-3,4-diol is sourced from PubChem (CID 106668722), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).