2-nitro-4-(trifluoromethyl)benzenesulfonyl chloride

C7H3ClF3NO4S — CID 2775780

IUPAC2-nitro-4-(trifluoromethyl)benzenesulfonyl chloride
SMILESO=[N+]([O-])c1cc(C(F)(F)F)ccc1S(=O)(=O)Cl
InChIInChI=1S/C7H3ClF3NO4S/c8-17(15,16)6-2-1-4(7(9,10)11)3-5(6)12(13)14/h1-3H
InChIKeyKXEMVGQZZLRLBE-UHFFFAOYSA-N
MW289.62 g/mol
LogP2.54
Rot. Bonds2

About 2-nitro-4-(trifluoromethyl)benzenesulfonyl chloride

2-nitro-4-(trifluoromethyl)benzenesulfonyl chloride (PubChem CID 2775780) has the molecular formula C7H3ClF3NO4S and a molecular weight of 289.62 g/mol. Its IUPAC name is 2-nitro-4-(trifluoromethyl)benzenesulfonyl chloride.

Molecular Properties

Compound Name2-nitro-4-(trifluoromethyl)benzenesulfonyl chloride
PubChem CID2775780
Molecular FormulaC7H3ClF3NO4S
Molecular Weight289.62 g/mol
Exact Mass288.94
IUPAC Name2-nitro-4-(trifluoromethyl)benzenesulfonyl chloride
SMILESO=[N+]([O-])c1cc(C(F)(F)F)ccc1S(=O)(=O)Cl
InChIInChI=1S/C7H3ClF3NO4S/c8-17(15,16)6-2-1-4(7(9,10)11)3-5(6)12(13)14/h1-3H
InChIKeyKXEMVGQZZLRLBE-UHFFFAOYSA-N
XLogP2.54
TPSA77.28 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.62
LogP ≤ 52.54
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-nitro-4-(trifluoromethyl)benzenesulfonyl chloride?
The IUPAC name of 2-nitro-4-(trifluoromethyl)benzenesulfonyl chloride (CID 2775780) is 2-nitro-4-(trifluoromethyl)benzenesulfonyl chloride.
What is the SMILES notation for 2-nitro-4-(trifluoromethyl)benzenesulfonyl chloride?
The canonical SMILES for 2-nitro-4-(trifluoromethyl)benzenesulfonyl chloride is O=[N+]([O-])c1cc(C(F)(F)F)ccc1S(=O)(=O)Cl.
What is the InChIKey of 2-nitro-4-(trifluoromethyl)benzenesulfonyl chloride?
The InChIKey is KXEMVGQZZLRLBE-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H3ClF3NO4S/c8-17(15,16)6-2-1-4(7(9,10)11)3-5(6)12(13)14/h1-3H.
What are the key properties of 2-nitro-4-(trifluoromethyl)benzenesulfonyl chloride?
2-nitro-4-(trifluoromethyl)benzenesulfonyl chloride has a molecular weight of 289.62 g/mol, XLogP of 2.54, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-nitro-4-(trifluoromethyl)benzenesulfonyl chloride is sourced from PubChem (CID 2775780), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).