2-fluoro-3-nitro-4-(trifluoromethoxy)benzenesulfonyl chloride

C7H2ClF4NO5S — CID 172969157

IUPAC2-fluoro-3-nitro-4-(trifluoromethoxy)benzenesulfonyl chloride
SMILESO=[N+]([O-])c1c(OC(F)(F)F)ccc(S(=O)(=O)Cl)c1F
InChIInChI=1S/C7H2ClF4NO5S/c8-19(16,17)4-2-1-3(18-7(10,11)12)6(5(4)9)13(14)15/h1-2H
InChIKeyZKZRSYOQWCBYSF-UHFFFAOYSA-N
MW323.61 g/mol
LogP2.56
Rot. Bonds3

About 2-fluoro-3-nitro-4-(trifluoromethoxy)benzenesulfonyl chloride

2-fluoro-3-nitro-4-(trifluoromethoxy)benzenesulfonyl chloride (PubChem CID 172969157) has the molecular formula C7H2ClF4NO5S and a molecular weight of 323.61 g/mol. Its IUPAC name is 2-fluoro-3-nitro-4-(trifluoromethoxy)benzenesulfonyl chloride.

Molecular Properties

Compound Name2-fluoro-3-nitro-4-(trifluoromethoxy)benzenesulfonyl chloride
PubChem CID172969157
Molecular FormulaC7H2ClF4NO5S
Molecular Weight323.61 g/mol
Exact Mass322.93
IUPAC Name2-fluoro-3-nitro-4-(trifluoromethoxy)benzenesulfonyl chloride
SMILESO=[N+]([O-])c1c(OC(F)(F)F)ccc(S(=O)(=O)Cl)c1F
InChIInChI=1S/C7H2ClF4NO5S/c8-19(16,17)4-2-1-3(18-7(10,11)12)6(5(4)9)13(14)15/h1-2H
InChIKeyZKZRSYOQWCBYSF-UHFFFAOYSA-N
XLogP2.56
TPSA86.51 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.61
LogP ≤ 52.56
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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-ethyl-3-nitro-4-(trifluoromethoxy)benzenesulfonyl chloride
CID 172969124
4-ethoxy-2-fluoro-3-nitrobenzenesulfonyl chloride
CID 172969626
4-chloro-3-nitro-2-(trifluoromethoxy)benzenesulfonyl chloride
CID 172969613
5-fluoro-4-nitro-6-(trifluoromethoxy)pyridine-3-sulfonyl chloride
CID 134665398
4-ethyl-3-nitro-2-(trifluoromethoxy)benzenesulfonyl chloride
CID 172969662
3-nitro-4-(trifluoromethoxy)benzenesulfonyl chloride
CID 88545036
2,4-dimethoxy-3-nitrobenzenesulfonyl chloride
CID 172968951
4-fluoro-2-methoxy-3-nitrobenzenesulfonyl chloride
CID 131271024
6-methoxy-5-nitro-4-(trifluoromethoxy)pyridine-3-sulfonyl chloride
CID 134670379
2-fluoro-6-nitro-3-(trifluoromethoxy)pyridine-4-sulfonyl chloride
CID 134680139
4-chloro-3-nitro-5-(trifluoromethoxy)pyridine-2-sulfonyl chloride
CID 118850688
3-nitro-2-(trifluoromethoxy)-6-(trifluoromethyl)pyridine-4-sulfonyl chloride
CID 134672531

Frequently Asked Questions

What is the IUPAC name of 2-fluoro-3-nitro-4-(trifluoromethoxy)benzenesulfonyl chloride?
The IUPAC name of 2-fluoro-3-nitro-4-(trifluoromethoxy)benzenesulfonyl chloride (CID 172969157) is 2-fluoro-3-nitro-4-(trifluoromethoxy)benzenesulfonyl chloride.
What is the SMILES notation for 2-fluoro-3-nitro-4-(trifluoromethoxy)benzenesulfonyl chloride?
The canonical SMILES for 2-fluoro-3-nitro-4-(trifluoromethoxy)benzenesulfonyl chloride is O=[N+]([O-])c1c(OC(F)(F)F)ccc(S(=O)(=O)Cl)c1F.
What is the InChIKey of 2-fluoro-3-nitro-4-(trifluoromethoxy)benzenesulfonyl chloride?
The InChIKey is ZKZRSYOQWCBYSF-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H2ClF4NO5S/c8-19(16,17)4-2-1-3(18-7(10,11)12)6(5(4)9)13(14)15/h1-2H.
What are the key properties of 2-fluoro-3-nitro-4-(trifluoromethoxy)benzenesulfonyl chloride?
2-fluoro-3-nitro-4-(trifluoromethoxy)benzenesulfonyl chloride has a molecular weight of 323.61 g/mol, XLogP of 2.56, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-fluoro-3-nitro-4-(trifluoromethoxy)benzenesulfonyl chloride is sourced from PubChem (CID 172969157), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).