3-(difluoromethoxy)-5-nitro-4-(trifluoromethoxy)benzenesulfonyl chloride

C8H3ClF5NO6S — CID 172969283

IUPAC3-(difluoromethoxy)-5-nitro-4-(trifluoromethoxy)benzenesulfonyl chloride
SMILESO=[N+]([O-])c1cc(S(=O)(=O)Cl)cc(OC(F)F)c1OC(F)(F)F
InChIInChI=1S/C8H3ClF5NO6S/c9-22(18,19)3-1-4(15(16)17)6(21-8(12,13)14)5(2-3)20-7(10)11/h1-2,7H
InChIKeyVJEGQOVMVNDUAV-UHFFFAOYSA-N
MW371.62 g/mol
LogP3.02
Rot. Bonds5

About 3-(difluoromethoxy)-5-nitro-4-(trifluoromethoxy)benzenesulfonyl chloride

3-(difluoromethoxy)-5-nitro-4-(trifluoromethoxy)benzenesulfonyl chloride (PubChem CID 172969283) has the molecular formula C8H3ClF5NO6S and a molecular weight of 371.62 g/mol. Its IUPAC name is 3-(difluoromethoxy)-5-nitro-4-(trifluoromethoxy)benzenesulfonyl chloride.

Molecular Properties

Compound Name3-(difluoromethoxy)-5-nitro-4-(trifluoromethoxy)benzenesulfonyl chloride
PubChem CID172969283
Molecular FormulaC8H3ClF5NO6S
Molecular Weight371.62 g/mol
Exact Mass370.93
IUPAC Name3-(difluoromethoxy)-5-nitro-4-(trifluoromethoxy)benzenesulfonyl chloride
SMILESO=[N+]([O-])c1cc(S(=O)(=O)Cl)cc(OC(F)F)c1OC(F)(F)F
InChIInChI=1S/C8H3ClF5NO6S/c9-22(18,19)3-1-4(15(16)17)6(21-8(12,13)14)5(2-3)20-7(10)11/h1-2,7H
InChIKeyVJEGQOVMVNDUAV-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)-4-(difluoromethyl)-5-nitrobenzenesulfonyl chloride
CID 172969275
6-(difluoromethoxy)-3-nitro-2-(trifluoromethoxy)benzenesulfonyl chloride
CID 172969823
4-(difluoromethoxy)-5-nitro-2-(trifluoromethoxy)benzenesulfonyl chloride
CID 172969510
3-nitro-4-(trifluoromethoxy)benzenesulfonyl chloride
CID 88545036
2-(difluoromethoxy)-4-methyl-5-nitrobenzenesulfonyl chloride
CID 171027770
2-(difluoromethoxy)-4-(trifluoromethoxy)benzenesulfonyl chloride
CID 170997860
3-(difluoromethyl)-4-methyl-5-nitrobenzenesulfonyl chloride
CID 172969298
2-(difluoromethoxy)-4-nitro-1-(trifluoromethoxy)benzene
CID 46311619
4-(difluoromethyl)-3-iodo-5-nitrobenzenesulfonyl chloride
CID 172969530
3,4-dibromo-5-nitrobenzenesulfonyl chloride
CID 172969305
4-(difluoromethoxy)-2-ethoxy-5-nitrobenzenesulfonyl chloride
CID 172969490
6-formyl-3-nitro-2-(trifluoromethoxy)benzenesulfonyl chloride
CID 172969878

Frequently Asked Questions

What is the IUPAC name of 3-(difluoromethoxy)-5-nitro-4-(trifluoromethoxy)benzenesulfonyl chloride?
The IUPAC name of 3-(difluoromethoxy)-5-nitro-4-(trifluoromethoxy)benzenesulfonyl chloride (CID 172969283) is 3-(difluoromethoxy)-5-nitro-4-(trifluoromethoxy)benzenesulfonyl chloride.
What is the SMILES notation for 3-(difluoromethoxy)-5-nitro-4-(trifluoromethoxy)benzenesulfonyl chloride?
The canonical SMILES for 3-(difluoromethoxy)-5-nitro-4-(trifluoromethoxy)benzenesulfonyl chloride is O=[N+]([O-])c1cc(S(=O)(=O)Cl)cc(OC(F)F)c1OC(F)(F)F.
What is the InChIKey of 3-(difluoromethoxy)-5-nitro-4-(trifluoromethoxy)benzenesulfonyl chloride?
The InChIKey is VJEGQOVMVNDUAV-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H3ClF5NO6S/c9-22(18,19)3-1-4(15(16)17)6(21-8(12,13)14)5(2-3)20-7(10)11/h1-2,7H.
What are the key properties of 3-(difluoromethoxy)-5-nitro-4-(trifluoromethoxy)benzenesulfonyl chloride?
3-(difluoromethoxy)-5-nitro-4-(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 3-(difluoromethoxy)-5-nitro-4-(trifluoromethoxy)benzenesulfonyl chloride is sourced from PubChem (CID 172969283), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).