3-fluoro-5-nitro-2-(trifluoromethoxy)benzenesulfonyl chloride

C7H2ClF4NO5S — CID 172969400

IUPAC3-fluoro-5-nitro-2-(trifluoromethoxy)benzenesulfonyl chloride
SMILESO=[N+]([O-])c1cc(F)c(OC(F)(F)F)c(S(=O)(=O)Cl)c1
InChIInChI=1S/C7H2ClF4NO5S/c8-19(16,17)5-2-3(13(14)15)1-4(9)6(5)18-7(10,11)12/h1-2H
InChIKeyYTEXAZDWYDETIP-UHFFFAOYSA-N
MW323.61 g/mol
LogP2.56
Rot. Bonds3

About 3-fluoro-5-nitro-2-(trifluoromethoxy)benzenesulfonyl chloride

3-fluoro-5-nitro-2-(trifluoromethoxy)benzenesulfonyl chloride (PubChem CID 172969400) has the molecular formula C7H2ClF4NO5S and a molecular weight of 323.61 g/mol. Its IUPAC name is 3-fluoro-5-nitro-2-(trifluoromethoxy)benzenesulfonyl chloride.

Molecular Properties

Compound Name3-fluoro-5-nitro-2-(trifluoromethoxy)benzenesulfonyl chloride
PubChem CID172969400
Molecular FormulaC7H2ClF4NO5S
Molecular Weight323.61 g/mol
Exact Mass322.93
IUPAC Name3-fluoro-5-nitro-2-(trifluoromethoxy)benzenesulfonyl chloride
SMILESO=[N+]([O-])c1cc(F)c(OC(F)(F)F)c(S(=O)(=O)Cl)c1
InChIInChI=1S/C7H2ClF4NO5S/c8-19(16,17)5-2-3(13(14)15)1-4(9)6(5)18-7(10,11)12/h1-2H
InChIKeyYTEXAZDWYDETIP-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

3-fluoro-2-(3-fluoropropoxy)-5-nitrobenzenesulfonyl chloride
CID 81106047
2-chloro-3-fluoro-5-nitrobenzenesulfonyl chloride
CID 172969014
2-fluoro-6-nitro-3-(trifluoromethoxy)pyridine-4-sulfonyl chloride
CID 134680139
3-fluoro-2-hydroxy-5-nitrobenzenesulfonyl chloride
CID 82915288
2-(2-ethylbutoxy)-3-fluoro-5-nitrobenzenesulfonyl chloride
CID 82927294
2-(2-ethoxyethoxy)-3-fluoro-5-nitrobenzenesulfonyl chloride
CID 43457157
3-fluoro-5-nitro-2-pent-3-ynoxybenzenesulfonyl chloride
CID 104805777
2-nitro-6-oxo-3-(trifluoromethoxy)-1H-pyridine-4-sulfonyl chloride
CID 134662841
2-nitro-3-(trifluoromethoxy)-6-(trifluoromethyl)pyridine-4-sulfonyl chloride
CID 134661564
2-[2-(ethylamino)-2-oxoethoxy]-3-fluoro-5-nitrobenzenesulfonyl chloride
CID 82914092
3-methyl-5-nitro-2-(2,2,2-trifluoroethoxy)benzenesulfonyl chloride
CID 113369538
4-chloro-3-nitro-2-(trifluoromethoxy)benzenesulfonyl chloride
CID 172969613

Frequently Asked Questions

What is the IUPAC name of 3-fluoro-5-nitro-2-(trifluoromethoxy)benzenesulfonyl chloride?
The IUPAC name of 3-fluoro-5-nitro-2-(trifluoromethoxy)benzenesulfonyl chloride (CID 172969400) is 3-fluoro-5-nitro-2-(trifluoromethoxy)benzenesulfonyl chloride.
What is the SMILES notation for 3-fluoro-5-nitro-2-(trifluoromethoxy)benzenesulfonyl chloride?
The canonical SMILES for 3-fluoro-5-nitro-2-(trifluoromethoxy)benzenesulfonyl chloride is O=[N+]([O-])c1cc(F)c(OC(F)(F)F)c(S(=O)(=O)Cl)c1.
What is the InChIKey of 3-fluoro-5-nitro-2-(trifluoromethoxy)benzenesulfonyl chloride?
The InChIKey is YTEXAZDWYDETIP-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H2ClF4NO5S/c8-19(16,17)5-2-3(13(14)15)1-4(9)6(5)18-7(10,11)12/h1-2H.
What are the key properties of 3-fluoro-5-nitro-2-(trifluoromethoxy)benzenesulfonyl chloride?
3-fluoro-5-nitro-2-(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 3-fluoro-5-nitro-2-(trifluoromethoxy)benzenesulfonyl chloride is sourced from PubChem (CID 172969400), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).