6-(difluoromethoxy)-3-nitro-2-(trifluoromethoxy)benzenesulfonyl chloride

C8H3ClF5NO6S — CID 172969823

IUPAC6-(difluoromethoxy)-3-nitro-2-(trifluoromethoxy)benzenesulfonyl chloride
SMILESO=[N+]([O-])c1ccc(OC(F)F)c(S(=O)(=O)Cl)c1OC(F)(F)F
InChIInChI=1S/C8H3ClF5NO6S/c9-22(18,19)6-4(20-7(10)11)2-1-3(15(16)17)5(6)21-8(12,13)14/h1-2,7H
InChIKeyKWRKWCFSFJNKFD-UHFFFAOYSA-N
MW371.62 g/mol
LogP3.02
Rot. Bonds5

About 6-(difluoromethoxy)-3-nitro-2-(trifluoromethoxy)benzenesulfonyl chloride

6-(difluoromethoxy)-3-nitro-2-(trifluoromethoxy)benzenesulfonyl chloride (PubChem CID 172969823) has the molecular formula C8H3ClF5NO6S and a molecular weight of 371.62 g/mol. Its IUPAC name is 6-(difluoromethoxy)-3-nitro-2-(trifluoromethoxy)benzenesulfonyl chloride.

Molecular Properties

Compound Name6-(difluoromethoxy)-3-nitro-2-(trifluoromethoxy)benzenesulfonyl chloride
PubChem CID172969823
Molecular FormulaC8H3ClF5NO6S
Molecular Weight371.62 g/mol
Exact Mass370.93
IUPAC Name6-(difluoromethoxy)-3-nitro-2-(trifluoromethoxy)benzenesulfonyl chloride
SMILESO=[N+]([O-])c1ccc(OC(F)F)c(S(=O)(=O)Cl)c1OC(F)(F)F
InChIInChI=1S/C8H3ClF5NO6S/c9-22(18,19)6-4(20-7(10)11)2-1-3(15(16)17)5(6)21-8(12,13)14/h1-2,7H
InChIKeyKWRKWCFSFJNKFD-UHFFFAOYSA-N
XLogP3.02
TPSA95.74 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500371.62
LogP ≤ 53.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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

3-(difluoromethoxy)-5-nitro-4-(trifluoromethoxy)benzenesulfonyl chloride
CID 172969283
6-formyl-3-nitro-2-(trifluoromethoxy)benzenesulfonyl chloride
CID 172969878
2-(difluoromethoxy)-6-(difluoromethyl)-3-nitrobenzenesulfonyl chloride
CID 172968884
4-(difluoromethoxy)-5-nitro-2-(trifluoromethoxy)benzenesulfonyl chloride
CID 172969510
3-nitro-4-(trifluoromethoxy)benzenesulfonyl chloride
CID 88545036
2-(difluoromethoxy)-4-nitro-1-(trifluoromethoxy)benzene
CID 46311619
2-methoxy-3-nitro-6-(trifluoromethyl)benzenesulfonyl chloride
CID 172969219
6-methoxy-3-nitro-2-(trifluoromethyl)benzenesulfonyl chloride
CID 172969886
3-(difluoromethoxy)-4-(difluoromethyl)-5-nitrobenzenesulfonyl chloride
CID 172969275
2-(difluoromethoxy)-4-(trifluoromethoxy)benzenesulfonyl chloride
CID 170997860
6-(difluoromethoxy)-2-fluoro-3-nitrobenzaldehyde
CID 171031933
2-(difluoromethoxy)-4-methyl-5-nitrobenzenesulfonyl chloride
CID 171027770

Frequently Asked Questions

What is the IUPAC name of 6-(difluoromethoxy)-3-nitro-2-(trifluoromethoxy)benzenesulfonyl chloride?
The IUPAC name of 6-(difluoromethoxy)-3-nitro-2-(trifluoromethoxy)benzenesulfonyl chloride (CID 172969823) is 6-(difluoromethoxy)-3-nitro-2-(trifluoromethoxy)benzenesulfonyl chloride.
What is the SMILES notation for 6-(difluoromethoxy)-3-nitro-2-(trifluoromethoxy)benzenesulfonyl chloride?
The canonical SMILES for 6-(difluoromethoxy)-3-nitro-2-(trifluoromethoxy)benzenesulfonyl chloride is O=[N+]([O-])c1ccc(OC(F)F)c(S(=O)(=O)Cl)c1OC(F)(F)F.
What is the InChIKey of 6-(difluoromethoxy)-3-nitro-2-(trifluoromethoxy)benzenesulfonyl chloride?
The InChIKey is KWRKWCFSFJNKFD-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H3ClF5NO6S/c9-22(18,19)6-4(20-7(10)11)2-1-3(15(16)17)5(6)21-8(12,13)14/h1-2,7H.
What are the key properties of 6-(difluoromethoxy)-3-nitro-2-(trifluoromethoxy)benzenesulfonyl chloride?
6-(difluoromethoxy)-3-nitro-2-(trifluoromethoxy)benzenesulfonyl chloride has a molecular weight of 371.62 g/mol, XLogP of 3.02, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(difluoromethoxy)-3-nitro-2-(trifluoromethoxy)benzenesulfonyl chloride is sourced from PubChem (CID 172969823), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).