4-chlorosulfonyloxy-2-nitrothiophene

C4H2ClNO5S2 — CID 88738964

IUPAC4-chlorosulfonyloxy-2-nitrothiophene
SMILESO=[N+]([O-])c1cc(OS(=O)(=O)Cl)cs1
InChIInChI=1S/C4H2ClNO5S2/c5-13(9,10)11-3-1-4(6(7)8)12-2-3/h1-2H
InChIKeyHBZVOPPANCGRPU-UHFFFAOYSA-N
MW243.65 g/mol
LogP1.52
Rot. Bonds3

About 4-chlorosulfonyloxy-2-nitrothiophene

4-chlorosulfonyloxy-2-nitrothiophene (PubChem CID 88738964) has the molecular formula C4H2ClNO5S2 and a molecular weight of 243.65 g/mol. Its IUPAC name is 4-chlorosulfonyloxy-2-nitrothiophene.

Molecular Properties

Compound Name4-chlorosulfonyloxy-2-nitrothiophene
PubChem CID88738964
Molecular FormulaC4H2ClNO5S2
Molecular Weight243.65 g/mol
Exact Mass242.91
IUPAC Name4-chlorosulfonyloxy-2-nitrothiophene
SMILESO=[N+]([O-])c1cc(OS(=O)(=O)Cl)cs1
InChIInChI=1S/C4H2ClNO5S2/c5-13(9,10)11-3-1-4(6(7)8)12-2-3/h1-2H
InChIKeyHBZVOPPANCGRPU-UHFFFAOYSA-N
XLogP1.52
TPSA86.51 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500243.65
LogP ≤ 51.52
H-Bond Donors ≤ 50
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 4-chlorosulfonyloxy-2-nitrothiophene?
The IUPAC name of 4-chlorosulfonyloxy-2-nitrothiophene (CID 88738964) is 4-chlorosulfonyloxy-2-nitrothiophene.
What is the SMILES notation for 4-chlorosulfonyloxy-2-nitrothiophene?
The canonical SMILES for 4-chlorosulfonyloxy-2-nitrothiophene is O=[N+]([O-])c1cc(OS(=O)(=O)Cl)cs1.
What is the InChIKey of 4-chlorosulfonyloxy-2-nitrothiophene?
The InChIKey is HBZVOPPANCGRPU-UHFFFAOYSA-N. The full InChI is InChI=1S/C4H2ClNO5S2/c5-13(9,10)11-3-1-4(6(7)8)12-2-3/h1-2H.
What are the key properties of 4-chlorosulfonyloxy-2-nitrothiophene?
4-chlorosulfonyloxy-2-nitrothiophene has a molecular weight of 243.65 g/mol, XLogP of 1.52, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chlorosulfonyloxy-2-nitrothiophene is sourced from PubChem (CID 88738964), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).