(3-fluorophenyl) 2,3,4-trifluorobenzenesulfonate

C12H6F4O3S — CID 134017316

IUPAC(3-fluorophenyl) 2,3,4-trifluorobenzenesulfonate
SMILESO=S(=O)(Oc1cccc(F)c1)c1ccc(F)c(F)c1F
InChIInChI=1S/C12H6F4O3S/c13-7-2-1-3-8(6-7)19-20(17,18)10-5-4-9(14)11(15)12(10)16/h1-6H
InChIKeyXYYXUOKESUPGGN-UHFFFAOYSA-N
MW306.24 g/mol
LogP3.01
Rot. Bonds3

About (3-fluorophenyl) 2,3,4-trifluorobenzenesulfonate

(3-fluorophenyl) 2,3,4-trifluorobenzenesulfonate (PubChem CID 134017316) has the molecular formula C12H6F4O3S and a molecular weight of 306.24 g/mol. Its IUPAC name is (3-fluorophenyl) 2,3,4-trifluorobenzenesulfonate.

Molecular Properties

Compound Name(3-fluorophenyl) 2,3,4-trifluorobenzenesulfonate
PubChem CID134017316
Molecular FormulaC12H6F4O3S
Molecular Weight306.24 g/mol
Exact Mass306.00
IUPAC Name(3-fluorophenyl) 2,3,4-trifluorobenzenesulfonate
SMILESO=S(=O)(Oc1cccc(F)c1)c1ccc(F)c(F)c1F
InChIInChI=1S/C12H6F4O3S/c13-7-2-1-3-8(6-7)19-20(17,18)10-5-4-9(14)11(15)12(10)16/h1-6H
InChIKeyXYYXUOKESUPGGN-UHFFFAOYSA-N
XLogP3.01
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.24
LogP ≤ 53.01
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

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Related Compounds

naphthalen-2-yl 2,3-difluorobenzenesulfonate
CID 52857029
methyl 3-(2,5-difluorophenyl)sulfonyloxybenzoate
CID 29346545
(3-aminophenyl) 2-fluorobenzenesulfonate
CID 139996801
(2-methoxy-4-methylphenyl) 2,3,4-trifluorobenzenesulfonate
CID 30327256
(3-acetylphenyl) 5-bromo-2-fluorobenzenesulfonate
CID 52821065
[3-(ethoxycarbonylamino)phenyl] 2,5-difluorobenzenesulfonate
CID 39792626
2,3,4-trifluorobenzenesulfonyl fluoride
CID 99939044
(3,4-difluorophenyl) 2-bromobenzenesulfonate
CID 26943973
(3,4-difluorophenyl) 2-chlorobenzenesulfonate
CID 26943968
2-fluoro-5-(3-fluorophenoxy)benzoic acid
CID 170721916
(2-methyl-5-oxocyclopenten-1-yl) 2,4-difluorobenzenesulfonate
CID 2805589
fluoro 2,3,4,5-tetrafluorobenzenesulfonate
CID 54456600

Frequently Asked Questions

What is the IUPAC name of (3-fluorophenyl) 2,3,4-trifluorobenzenesulfonate?
The IUPAC name of (3-fluorophenyl) 2,3,4-trifluorobenzenesulfonate (CID 134017316) is (3-fluorophenyl) 2,3,4-trifluorobenzenesulfonate.
What is the SMILES notation for (3-fluorophenyl) 2,3,4-trifluorobenzenesulfonate?
The canonical SMILES for (3-fluorophenyl) 2,3,4-trifluorobenzenesulfonate is O=S(=O)(Oc1cccc(F)c1)c1ccc(F)c(F)c1F.
What is the InChIKey of (3-fluorophenyl) 2,3,4-trifluorobenzenesulfonate?
The InChIKey is XYYXUOKESUPGGN-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H6F4O3S/c13-7-2-1-3-8(6-7)19-20(17,18)10-5-4-9(14)11(15)12(10)16/h1-6H.
What are the key properties of (3-fluorophenyl) 2,3,4-trifluorobenzenesulfonate?
(3-fluorophenyl) 2,3,4-trifluorobenzenesulfonate has a molecular weight of 306.24 g/mol, XLogP of 3.01, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3-fluorophenyl) 2,3,4-trifluorobenzenesulfonate is sourced from PubChem (CID 134017316), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).