2-cyano-3-nitro-4-(trifluoromethyl)benzenesulfonyl chloride

C8H2ClF3N2O4S — CID 172969060

IUPAC2-cyano-3-nitro-4-(trifluoromethyl)benzenesulfonyl chloride
SMILESN#Cc1c(S(=O)(=O)Cl)ccc(C(F)(F)F)c1[N+](=O)[O-]
InChIInChI=1S/C8H2ClF3N2O4S/c9-19(17,18)6-2-1-5(8(10,11)12)7(14(15)16)4(6)3-13/h1-2H
InChIKeyXXOJMMKXBFXFTQ-UHFFFAOYSA-N
MW314.63 g/mol
LogP2.41
Rot. Bonds2

About 2-cyano-3-nitro-4-(trifluoromethyl)benzenesulfonyl chloride

2-cyano-3-nitro-4-(trifluoromethyl)benzenesulfonyl chloride (PubChem CID 172969060) has the molecular formula C8H2ClF3N2O4S and a molecular weight of 314.63 g/mol. Its IUPAC name is 2-cyano-3-nitro-4-(trifluoromethyl)benzenesulfonyl chloride.

Molecular Properties

Compound Name2-cyano-3-nitro-4-(trifluoromethyl)benzenesulfonyl chloride
PubChem CID172969060
Molecular FormulaC8H2ClF3N2O4S
Molecular Weight314.63 g/mol
Exact Mass313.94
IUPAC Name2-cyano-3-nitro-4-(trifluoromethyl)benzenesulfonyl chloride
SMILESN#Cc1c(S(=O)(=O)Cl)ccc(C(F)(F)F)c1[N+](=O)[O-]
InChIInChI=1S/C8H2ClF3N2O4S/c9-19(17,18)6-2-1-5(8(10,11)12)7(14(15)16)4(6)3-13/h1-2H
InChIKeyXXOJMMKXBFXFTQ-UHFFFAOYSA-N
XLogP2.41
TPSA101.07 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.63
LogP ≤ 52.41
H-Bond Donors ≤ 50
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 2-cyano-3-nitro-4-(trifluoromethyl)benzenesulfonyl chloride?
The IUPAC name of 2-cyano-3-nitro-4-(trifluoromethyl)benzenesulfonyl chloride (CID 172969060) is 2-cyano-3-nitro-4-(trifluoromethyl)benzenesulfonyl chloride.
What is the SMILES notation for 2-cyano-3-nitro-4-(trifluoromethyl)benzenesulfonyl chloride?
The canonical SMILES for 2-cyano-3-nitro-4-(trifluoromethyl)benzenesulfonyl chloride is N#Cc1c(S(=O)(=O)Cl)ccc(C(F)(F)F)c1[N+](=O)[O-].
What is the InChIKey of 2-cyano-3-nitro-4-(trifluoromethyl)benzenesulfonyl chloride?
The InChIKey is XXOJMMKXBFXFTQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H2ClF3N2O4S/c9-19(17,18)6-2-1-5(8(10,11)12)7(14(15)16)4(6)3-13/h1-2H.
What are the key properties of 2-cyano-3-nitro-4-(trifluoromethyl)benzenesulfonyl chloride?
2-cyano-3-nitro-4-(trifluoromethyl)benzenesulfonyl chloride has a molecular weight of 314.63 g/mol, XLogP of 2.41, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-cyano-3-nitro-4-(trifluoromethyl)benzenesulfonyl chloride is sourced from PubChem (CID 172969060), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).