2-fluoro-4-methyl-5-nitrobenzenesulfonyl chloride

C7H5ClFNO4S — CID 43455749

IUPAC2-fluoro-4-methyl-5-nitrobenzenesulfonyl chloride
SMILESCc1cc(F)c(S(=O)(=O)Cl)cc1[N+](=O)[O-]
InChIInChI=1S/C7H5ClFNO4S/c1-4-2-5(9)7(15(8,13)14)3-6(4)10(11)12/h2-3H,1H3
InChIKeyGSSIFRYQZIGGIQ-UHFFFAOYSA-N
MW253.64 g/mol
LogP1.97
Rot. Bonds2

About 2-fluoro-4-methyl-5-nitrobenzenesulfonyl chloride

2-fluoro-4-methyl-5-nitrobenzenesulfonyl chloride (PubChem CID 43455749) has the molecular formula C7H5ClFNO4S and a molecular weight of 253.64 g/mol. Its IUPAC name is 2-fluoro-4-methyl-5-nitrobenzenesulfonyl chloride.

Molecular Properties

Compound Name2-fluoro-4-methyl-5-nitrobenzenesulfonyl chloride
PubChem CID43455749
Molecular FormulaC7H5ClFNO4S
Molecular Weight253.64 g/mol
Exact Mass252.96
IUPAC Name2-fluoro-4-methyl-5-nitrobenzenesulfonyl chloride
SMILESCc1cc(F)c(S(=O)(=O)Cl)cc1[N+](=O)[O-]
InChIInChI=1S/C7H5ClFNO4S/c1-4-2-5(9)7(15(8,13)14)3-6(4)10(11)12/h2-3H,1H3
InChIKeyGSSIFRYQZIGGIQ-UHFFFAOYSA-N
XLogP1.97
TPSA77.28 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500253.64
LogP ≤ 51.97
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 2-fluoro-4-methyl-5-nitrobenzenesulfonyl chloride?
The IUPAC name of 2-fluoro-4-methyl-5-nitrobenzenesulfonyl chloride (CID 43455749) is 2-fluoro-4-methyl-5-nitrobenzenesulfonyl chloride.
What is the SMILES notation for 2-fluoro-4-methyl-5-nitrobenzenesulfonyl chloride?
The canonical SMILES for 2-fluoro-4-methyl-5-nitrobenzenesulfonyl chloride is Cc1cc(F)c(S(=O)(=O)Cl)cc1[N+](=O)[O-].
What is the InChIKey of 2-fluoro-4-methyl-5-nitrobenzenesulfonyl chloride?
The InChIKey is GSSIFRYQZIGGIQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H5ClFNO4S/c1-4-2-5(9)7(15(8,13)14)3-6(4)10(11)12/h2-3H,1H3.
What are the key properties of 2-fluoro-4-methyl-5-nitrobenzenesulfonyl chloride?
2-fluoro-4-methyl-5-nitrobenzenesulfonyl chloride has a molecular weight of 253.64 g/mol, XLogP of 1.97, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-fluoro-4-methyl-5-nitrobenzenesulfonyl chloride is sourced from PubChem (CID 43455749), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).