2-(difluoromethyl)-4-ethyl-3-nitrobenzenesulfonyl chloride

C9H8ClF2NO4S — CID 172968907

IUPAC2-(difluoromethyl)-4-ethyl-3-nitrobenzenesulfonyl chloride
SMILESCCc1ccc(S(=O)(=O)Cl)c(C(F)F)c1[N+](=O)[O-]
InChIInChI=1S/C9H8ClF2NO4S/c1-2-5-3-4-6(18(10,16)17)7(9(11)12)8(5)13(14)15/h3-4,9H,2H2,1H3
InChIKeyLYCCEHCVJPLMPA-UHFFFAOYSA-N
MW299.68 g/mol
LogP3.02
Rot. Bonds4

About 2-(difluoromethyl)-4-ethyl-3-nitrobenzenesulfonyl chloride

2-(difluoromethyl)-4-ethyl-3-nitrobenzenesulfonyl chloride (PubChem CID 172968907) has the molecular formula C9H8ClF2NO4S and a molecular weight of 299.68 g/mol. Its IUPAC name is 2-(difluoromethyl)-4-ethyl-3-nitrobenzenesulfonyl chloride.

Molecular Properties

Compound Name2-(difluoromethyl)-4-ethyl-3-nitrobenzenesulfonyl chloride
PubChem CID172968907
Molecular FormulaC9H8ClF2NO4S
Molecular Weight299.68 g/mol
Exact Mass298.98
IUPAC Name2-(difluoromethyl)-4-ethyl-3-nitrobenzenesulfonyl chloride
SMILESCCc1ccc(S(=O)(=O)Cl)c(C(F)F)c1[N+](=O)[O-]
InChIInChI=1S/C9H8ClF2NO4S/c1-2-5-3-4-6(18(10,16)17)7(9(11)12)8(5)13(14)15/h3-4,9H,2H2,1H3
InChIKeyLYCCEHCVJPLMPA-UHFFFAOYSA-N
XLogP3.02
TPSA77.28 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.68
LogP ≤ 53.02
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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Related Compounds

2-(difluoromethyl)-4-iodo-3-nitrobenzenesulfonyl chloride
CID 172968913
4-ethyl-3-nitro-2-(trifluoromethoxy)benzenesulfonyl chloride
CID 172969662
2-ethyl-4-nitrobenzenesulfonyl chloride
CID 87194881
2-ethyl-4-iodo-3-nitrobenzenesulfonyl chloride
CID 172969134
2-(difluoromethoxy)-4-ethoxy-3-nitrobenzenesulfonyl chloride
CID 172968862
2-chloro-4-methyl-3-nitrobenzenesulfonyl chloride
CID 13307118
2-ethyl-3-nitro-4-(trifluoromethoxy)benzenesulfonyl chloride
CID 172969124
4-ethoxy-2-fluoro-3-nitrobenzenesulfonyl chloride
CID 172969626
2-(difluoromethyl)-4-nitrobenzenesulfonyl chloride
CID 63734804
6-(difluoromethyl)-5-iodo-4-nitropyridine-3-sulfonyl chloride
CID 118815364
4-fluoro-2-methoxy-3-nitrobenzenesulfonyl chloride
CID 131271024
4-(aminomethyl)-3-cyano-2-nitrobenzenesulfonyl chloride
CID 118828721

Frequently Asked Questions

What is the IUPAC name of 2-(difluoromethyl)-4-ethyl-3-nitrobenzenesulfonyl chloride?
The IUPAC name of 2-(difluoromethyl)-4-ethyl-3-nitrobenzenesulfonyl chloride (CID 172968907) is 2-(difluoromethyl)-4-ethyl-3-nitrobenzenesulfonyl chloride.
What is the SMILES notation for 2-(difluoromethyl)-4-ethyl-3-nitrobenzenesulfonyl chloride?
The canonical SMILES for 2-(difluoromethyl)-4-ethyl-3-nitrobenzenesulfonyl chloride is CCc1ccc(S(=O)(=O)Cl)c(C(F)F)c1[N+](=O)[O-].
What is the InChIKey of 2-(difluoromethyl)-4-ethyl-3-nitrobenzenesulfonyl chloride?
The InChIKey is LYCCEHCVJPLMPA-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H8ClF2NO4S/c1-2-5-3-4-6(18(10,16)17)7(9(11)12)8(5)13(14)15/h3-4,9H,2H2,1H3.
What are the key properties of 2-(difluoromethyl)-4-ethyl-3-nitrobenzenesulfonyl chloride?
2-(difluoromethyl)-4-ethyl-3-nitrobenzenesulfonyl chloride has a molecular weight of 299.68 g/mol, XLogP of 3.02, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(difluoromethyl)-4-ethyl-3-nitrobenzenesulfonyl chloride is sourced from PubChem (CID 172968907), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).