2-chloro-4-(difluoromethyl)-5-nitrobenzenesulfonyl chloride

C7H3Cl2F2NO4S — CID 172969027

IUPAC2-chloro-4-(difluoromethyl)-5-nitrobenzenesulfonyl chloride
SMILESO=[N+]([O-])c1cc(S(=O)(=O)Cl)c(Cl)cc1C(F)F
InChIInChI=1S/C7H3Cl2F2NO4S/c8-4-1-3(7(10)11)5(12(13)14)2-6(4)17(9,15)16/h1-2,7H
InChIKeyOKZYQBPCBWMIRA-UHFFFAOYSA-N
MW306.07 g/mol
LogP3.11
Rot. Bonds3

About 2-chloro-4-(difluoromethyl)-5-nitrobenzenesulfonyl chloride

2-chloro-4-(difluoromethyl)-5-nitrobenzenesulfonyl chloride (PubChem CID 172969027) has the molecular formula C7H3Cl2F2NO4S and a molecular weight of 306.07 g/mol. Its IUPAC name is 2-chloro-4-(difluoromethyl)-5-nitrobenzenesulfonyl chloride.

Molecular Properties

Compound Name2-chloro-4-(difluoromethyl)-5-nitrobenzenesulfonyl chloride
PubChem CID172969027
Molecular FormulaC7H3Cl2F2NO4S
Molecular Weight306.07 g/mol
Exact Mass304.91
IUPAC Name2-chloro-4-(difluoromethyl)-5-nitrobenzenesulfonyl chloride
SMILESO=[N+]([O-])c1cc(S(=O)(=O)Cl)c(Cl)cc1C(F)F
InChIInChI=1S/C7H3Cl2F2NO4S/c8-4-1-3(7(10)11)5(12(13)14)2-6(4)17(9,15)16/h1-2,7H
InChIKeyOKZYQBPCBWMIRA-UHFFFAOYSA-N
XLogP3.11
TPSA77.28 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.07
LogP ≤ 53.11
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

4-(difluoromethyl)-2-formyl-5-nitrobenzenesulfonyl chloride
CID 172969519
1-chloro-4-(difluoromethyl)-2-methyl-5-nitrobenzene
CID 118805368
2-chloro-5-cyano-4-nitrobenzenesulfonyl chloride
CID 131488602
2-(difluoromethyl)-4-nitrobenzenesulfonyl chloride
CID 63734804
6-(difluoromethyl)-2-fluoro-5-nitropyridine-3-sulfonyl chloride
CID 118809611
6-bromo-5-(difluoromethyl)-3-nitropyridine-2-sulfonyl chloride
CID 131314333
methyl 5-chloro-4-chlorosulfonyl-2-nitrobenzoate
CID 131511242
3-(difluoromethyl)-4-methyl-5-nitrobenzenesulfonyl chloride
CID 172969298
6-(difluoromethyl)-5-nitro-2-(trifluoromethyl)pyridine-3-sulfonyl chloride
CID 118820982
5-(difluoromethyl)-2-formyl-3-nitrobenzenesulfonyl chloride
CID 172969737
3-(difluoromethyl)-2-formyl-5-nitrobenzenesulfonyl chloride
CID 172969288
4-cyano-2-(difluoromethyl)-6-nitrobenzenesulfonyl chloride
CID 118833910

Frequently Asked Questions

What is the IUPAC name of 2-chloro-4-(difluoromethyl)-5-nitrobenzenesulfonyl chloride?
The IUPAC name of 2-chloro-4-(difluoromethyl)-5-nitrobenzenesulfonyl chloride (CID 172969027) is 2-chloro-4-(difluoromethyl)-5-nitrobenzenesulfonyl chloride.
What is the SMILES notation for 2-chloro-4-(difluoromethyl)-5-nitrobenzenesulfonyl chloride?
The canonical SMILES for 2-chloro-4-(difluoromethyl)-5-nitrobenzenesulfonyl chloride is O=[N+]([O-])c1cc(S(=O)(=O)Cl)c(Cl)cc1C(F)F.
What is the InChIKey of 2-chloro-4-(difluoromethyl)-5-nitrobenzenesulfonyl chloride?
The InChIKey is OKZYQBPCBWMIRA-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H3Cl2F2NO4S/c8-4-1-3(7(10)11)5(12(13)14)2-6(4)17(9,15)16/h1-2,7H.
What are the key properties of 2-chloro-4-(difluoromethyl)-5-nitrobenzenesulfonyl chloride?
2-chloro-4-(difluoromethyl)-5-nitrobenzenesulfonyl chloride has a molecular weight of 306.07 g/mol, XLogP of 3.11, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-4-(difluoromethyl)-5-nitrobenzenesulfonyl chloride is sourced from PubChem (CID 172969027), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).