3-hydroxy-4-nitrobenzenesulfonyl chloride

C6H4ClNO5S — CID 55280196

IUPAC3-hydroxy-4-nitrobenzenesulfonyl chloride
SMILESO=[N+]([O-])c1ccc(S(=O)(=O)Cl)cc1O
InChIInChI=1S/C6H4ClNO5S/c7-14(12,13)4-1-2-5(8(10)11)6(9)3-4/h1-3,9H
InChIKeyKZLATXXYIOQJMI-UHFFFAOYSA-N
MW237.62 g/mol
LogP1.23
Rot. Bonds2

About 3-hydroxy-4-nitrobenzenesulfonyl chloride

3-hydroxy-4-nitrobenzenesulfonyl chloride (PubChem CID 55280196) has the molecular formula C6H4ClNO5S and a molecular weight of 237.62 g/mol. Its IUPAC name is 3-hydroxy-4-nitrobenzenesulfonyl chloride.

Molecular Properties

Compound Name3-hydroxy-4-nitrobenzenesulfonyl chloride
PubChem CID55280196
Molecular FormulaC6H4ClNO5S
Molecular Weight237.62 g/mol
Exact Mass236.95
IUPAC Name3-hydroxy-4-nitrobenzenesulfonyl chloride
SMILESO=[N+]([O-])c1ccc(S(=O)(=O)Cl)cc1O
InChIInChI=1S/C6H4ClNO5S/c7-14(12,13)4-1-2-5(8(10)11)6(9)3-4/h1-3,9H
InChIKeyKZLATXXYIOQJMI-UHFFFAOYSA-N
XLogP1.23
TPSA97.51 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500237.62
LogP ≤ 51.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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 3-hydroxy-4-nitrobenzenesulfonyl chloride?
The IUPAC name of 3-hydroxy-4-nitrobenzenesulfonyl chloride (CID 55280196) is 3-hydroxy-4-nitrobenzenesulfonyl chloride.
What is the SMILES notation for 3-hydroxy-4-nitrobenzenesulfonyl chloride?
The canonical SMILES for 3-hydroxy-4-nitrobenzenesulfonyl chloride is O=[N+]([O-])c1ccc(S(=O)(=O)Cl)cc1O.
What is the InChIKey of 3-hydroxy-4-nitrobenzenesulfonyl chloride?
The InChIKey is KZLATXXYIOQJMI-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H4ClNO5S/c7-14(12,13)4-1-2-5(8(10)11)6(9)3-4/h1-3,9H.
What are the key properties of 3-hydroxy-4-nitrobenzenesulfonyl chloride?
3-hydroxy-4-nitrobenzenesulfonyl chloride has a molecular weight of 237.62 g/mol, XLogP of 1.23, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-hydroxy-4-nitrobenzenesulfonyl chloride is sourced from PubChem (CID 55280196), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).