3-(difluoromethyl)-4-methyl-5-nitrobenzenesulfonyl chloride

C8H6ClF2NO4S — CID 172969298

IUPAC3-(difluoromethyl)-4-methyl-5-nitrobenzenesulfonyl chloride
SMILESCc1c(C(F)F)cc(S(=O)(=O)Cl)cc1[N+](=O)[O-]
InChIInChI=1S/C8H6ClF2NO4S/c1-4-6(8(10)11)2-5(17(9,15)16)3-7(4)12(13)14/h2-3,8H,1H3
InChIKeyVZLIFOUATAYCQG-UHFFFAOYSA-N
MW285.66 g/mol
LogP2.77
Rot. Bonds3

About 3-(difluoromethyl)-4-methyl-5-nitrobenzenesulfonyl chloride

3-(difluoromethyl)-4-methyl-5-nitrobenzenesulfonyl chloride (PubChem CID 172969298) has the molecular formula C8H6ClF2NO4S and a molecular weight of 285.66 g/mol. Its IUPAC name is 3-(difluoromethyl)-4-methyl-5-nitrobenzenesulfonyl chloride.

Molecular Properties

Compound Name3-(difluoromethyl)-4-methyl-5-nitrobenzenesulfonyl chloride
PubChem CID172969298
Molecular FormulaC8H6ClF2NO4S
Molecular Weight285.66 g/mol
Exact Mass284.97
IUPAC Name3-(difluoromethyl)-4-methyl-5-nitrobenzenesulfonyl chloride
SMILESCc1c(C(F)F)cc(S(=O)(=O)Cl)cc1[N+](=O)[O-]
InChIInChI=1S/C8H6ClF2NO4S/c1-4-6(8(10)11)2-5(17(9,15)16)3-7(4)12(13)14/h2-3,8H,1H3
InChIKeyVZLIFOUATAYCQG-UHFFFAOYSA-N
XLogP2.77
TPSA77.28 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.66
LogP ≤ 52.77
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

1-(difluoromethyl)-2,5-dimethyl-3-nitrobenzene
CID 119010523
3-ethyl-4-methyl-5-nitrobenzenesulfonyl chloride
CID 172969391
4-(difluoromethyl)-3-iodo-5-nitrobenzenesulfonyl chloride
CID 172969530
3-but-1-ynyl-4-methyl-5-nitrobenzenesulfonyl chloride
CID 172969244
3-(difluoromethoxy)-4-(difluoromethyl)-5-nitrobenzenesulfonyl chloride
CID 172969275
4-chloro-3-fluoro-5-nitrobenzenesulfonyl chloride
CID 172969609
3-(difluoromethyl)-4-methylsulfonylbenzenesulfonyl chloride
CID 112556121
4-methyl-3-nitro-5-[(E)-pent-3-en-1-ynyl]benzenesulfonyl chloride
CID 172969718
2-chloro-4-(difluoromethyl)-5-nitrobenzenesulfonyl chloride
CID 172969027
4-(difluoromethyl)-2-formyl-5-nitrobenzenesulfonyl chloride
CID 172969519
cyclobutyl 5-chlorosulfonyl-2-methyl-3-nitrobenzoate
CID 65373170
sodium 4-methyl-3,5-dinitrobenzenesulfonate
CID 14323984

Frequently Asked Questions

What is the IUPAC name of 3-(difluoromethyl)-4-methyl-5-nitrobenzenesulfonyl chloride?
The IUPAC name of 3-(difluoromethyl)-4-methyl-5-nitrobenzenesulfonyl chloride (CID 172969298) is 3-(difluoromethyl)-4-methyl-5-nitrobenzenesulfonyl chloride.
What is the SMILES notation for 3-(difluoromethyl)-4-methyl-5-nitrobenzenesulfonyl chloride?
The canonical SMILES for 3-(difluoromethyl)-4-methyl-5-nitrobenzenesulfonyl chloride is Cc1c(C(F)F)cc(S(=O)(=O)Cl)cc1[N+](=O)[O-].
What is the InChIKey of 3-(difluoromethyl)-4-methyl-5-nitrobenzenesulfonyl chloride?
The InChIKey is VZLIFOUATAYCQG-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H6ClF2NO4S/c1-4-6(8(10)11)2-5(17(9,15)16)3-7(4)12(13)14/h2-3,8H,1H3.
What are the key properties of 3-(difluoromethyl)-4-methyl-5-nitrobenzenesulfonyl chloride?
3-(difluoromethyl)-4-methyl-5-nitrobenzenesulfonyl chloride has a molecular weight of 285.66 g/mol, XLogP of 2.77, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(difluoromethyl)-4-methyl-5-nitrobenzenesulfonyl chloride is sourced from PubChem (CID 172969298), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).