(4-nitrophenyl)methanesulfonyl chloride

C7H6ClNO4S — CID 2794642

IUPAC(4-nitrophenyl)methanesulfonyl chloride
SMILESO=[N+]([O-])c1ccc(CS(=O)(=O)Cl)cc1
InChIInChI=1S/C7H6ClNO4S/c8-14(12,13)5-6-1-3-7(4-2-6)9(10)11/h1-4H,5H2
InChIKeyCAXRPEAFHWDFTD-UHFFFAOYSA-N
MW235.65 g/mol
LogP1.66
Rot. Bonds3

About (4-nitrophenyl)methanesulfonyl chloride

(4-nitrophenyl)methanesulfonyl chloride (PubChem CID 2794642) has the molecular formula C7H6ClNO4S and a molecular weight of 235.65 g/mol. Its IUPAC name is (4-nitrophenyl)methanesulfonyl chloride.

Molecular Properties

Compound Name(4-nitrophenyl)methanesulfonyl chloride
PubChem CID2794642
Molecular FormulaC7H6ClNO4S
Molecular Weight235.65 g/mol
Exact Mass234.97
IUPAC Name(4-nitrophenyl)methanesulfonyl chloride
SMILESO=[N+]([O-])c1ccc(CS(=O)(=O)Cl)cc1
InChIInChI=1S/C7H6ClNO4S/c8-14(12,13)5-6-1-3-7(4-2-6)9(10)11/h1-4H,5H2
InChIKeyCAXRPEAFHWDFTD-UHFFFAOYSA-N
XLogP1.66
TPSA77.28 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500235.65
LogP ≤ 51.66
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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-nitrophenyl)methanesulfonyl chloride?
The IUPAC name of (4-nitrophenyl)methanesulfonyl chloride (CID 2794642) is (4-nitrophenyl)methanesulfonyl chloride.
What is the SMILES notation for (4-nitrophenyl)methanesulfonyl chloride?
The canonical SMILES for (4-nitrophenyl)methanesulfonyl chloride is O=[N+]([O-])c1ccc(CS(=O)(=O)Cl)cc1.
What is the InChIKey of (4-nitrophenyl)methanesulfonyl chloride?
The InChIKey is CAXRPEAFHWDFTD-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H6ClNO4S/c8-14(12,13)5-6-1-3-7(4-2-6)9(10)11/h1-4H,5H2.
What are the key properties of (4-nitrophenyl)methanesulfonyl chloride?
(4-nitrophenyl)methanesulfonyl chloride has a molecular weight of 235.65 g/mol, XLogP of 1.66, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4-nitrophenyl)methanesulfonyl chloride is sourced from PubChem (CID 2794642), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).