1-[2-chloro-4-fluoro-5-(2,3,4,6-tetrafluorophenyl)phenyl]sulfonylpropan-2-one

C15H8ClF5O3S — CID 170318823

IUPAC1-[2-chloro-4-fluoro-5-(2,3,4,6-tetrafluorophenyl)phenyl]sulfonylpropan-2-one
SMILESCC(=O)CS(=O)(=O)c1cc(-c2c(F)cc(F)c(F)c2F)c(F)cc1Cl
InChIInChI=1S/C15H8ClF5O3S/c1-6(22)5-25(23,24)12-2-7(9(17)3-8(12)16)13-10(18)4-11(19)14(20)15(13)21/h2-4H,5H2,1H3
InChIKeyORGCKMABPOTBNR-UHFFFAOYSA-N
MW398.74 g/mol
LogP4.07
Rot. Bonds4

About 1-[2-chloro-4-fluoro-5-(2,3,4,6-tetrafluorophenyl)phenyl]sulfonylpropan-2-one

1-[2-chloro-4-fluoro-5-(2,3,4,6-tetrafluorophenyl)phenyl]sulfonylpropan-2-one (PubChem CID 170318823) has the molecular formula C15H8ClF5O3S and a molecular weight of 398.74 g/mol. Its IUPAC name is 1-[2-chloro-4-fluoro-5-(2,3,4,6-tetrafluorophenyl)phenyl]sulfonylpropan-2-one.

Molecular Properties

Compound Name1-[2-chloro-4-fluoro-5-(2,3,4,6-tetrafluorophenyl)phenyl]sulfonylpropan-2-one
PubChem CID170318823
Molecular FormulaC15H8ClF5O3S
Molecular Weight398.74 g/mol
Exact Mass397.98
IUPAC Name1-[2-chloro-4-fluoro-5-(2,3,4,6-tetrafluorophenyl)phenyl]sulfonylpropan-2-one
SMILESCC(=O)CS(=O)(=O)c1cc(-c2c(F)cc(F)c(F)c2F)c(F)cc1Cl
InChIInChI=1S/C15H8ClF5O3S/c1-6(22)5-25(23,24)12-2-7(9(17)3-8(12)16)13-10(18)4-11(19)14(20)15(13)21/h2-4H,5H2,1H3
InChIKeyORGCKMABPOTBNR-UHFFFAOYSA-N
XLogP4.07
TPSA51.21 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.74
LogP ≤ 54.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}

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Related Compounds

1-[2-chloro-4-fluoro-5-(2,3,4,6-tetrafluorophenyl)phenyl]sulfonylbutan-2-one
CID 170318861
ethyl N-[2-chloro-4-fluoro-5-(2,3,4,6-tetrafluorophenyl)phenyl]sulfonylcarbamate
CID 170369341
N-[2-chloro-4-fluoro-5-(2,3,4,6-tetrafluorophenyl)phenyl]sulfonylcyclohexanecarboxamide
CID 170318807
N-[2-chloro-4-fluoro-5-(2,3,4,6-tetrafluorophenyl)phenyl]sulfonyl-1,1-dioxothiane-4-carboxamide
CID 170318866
2-chloro-4-fluoro-5-(2,3,4,6-tetrafluorophenyl)benzenesulfinic acid
CID 170318856
1-(2,3,5,6-tetrafluorophenyl)propan-2-one
CID 117294401
tert-butyl 4-chloro-5-chlorosulfonyl-2-fluorobenzoate
CID 65397316
1-(3-chloro-2,5,6-trifluorophenyl)ethanone
CID 117298061
2,5-dichloro-4-fluorobenzenesulfonic acid
CID 86635160
5-acetyl-2-chloro-4-fluoro-N-methylbenzenesulfonamide
CID 58727951
1-(3-chloro-2,5-difluoro-6-hydroxyphenyl)propan-2-one
CID 117314974
2,3,4,5-tetrafluorobenzenesulfonyl chloride
CID 22326053

Frequently Asked Questions

What is the IUPAC name of 1-[2-chloro-4-fluoro-5-(2,3,4,6-tetrafluorophenyl)phenyl]sulfonylpropan-2-one?
The IUPAC name of 1-[2-chloro-4-fluoro-5-(2,3,4,6-tetrafluorophenyl)phenyl]sulfonylpropan-2-one (CID 170318823) is 1-[2-chloro-4-fluoro-5-(2,3,4,6-tetrafluorophenyl)phenyl]sulfonylpropan-2-one.
What is the SMILES notation for 1-[2-chloro-4-fluoro-5-(2,3,4,6-tetrafluorophenyl)phenyl]sulfonylpropan-2-one?
The canonical SMILES for 1-[2-chloro-4-fluoro-5-(2,3,4,6-tetrafluorophenyl)phenyl]sulfonylpropan-2-one is CC(=O)CS(=O)(=O)c1cc(-c2c(F)cc(F)c(F)c2F)c(F)cc1Cl.
What is the InChIKey of 1-[2-chloro-4-fluoro-5-(2,3,4,6-tetrafluorophenyl)phenyl]sulfonylpropan-2-one?
The InChIKey is ORGCKMABPOTBNR-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H8ClF5O3S/c1-6(22)5-25(23,24)12-2-7(9(17)3-8(12)16)13-10(18)4-11(19)14(20)15(13)21/h2-4H,5H2,1H3.
What are the key properties of 1-[2-chloro-4-fluoro-5-(2,3,4,6-tetrafluorophenyl)phenyl]sulfonylpropan-2-one?
1-[2-chloro-4-fluoro-5-(2,3,4,6-tetrafluorophenyl)phenyl]sulfonylpropan-2-one has a molecular weight of 398.74 g/mol, XLogP of 4.07, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-chloro-4-fluoro-5-(2,3,4,6-tetrafluorophenyl)phenyl]sulfonylpropan-2-one is sourced from PubChem (CID 170318823), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).