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

C16H10ClF5O3S — CID 170318861

IUPAC1-[2-chloro-4-fluoro-5-(2,3,4,6-tetrafluorophenyl)phenyl]sulfonylbutan-2-one
SMILESCCC(=O)CS(=O)(=O)c1cc(-c2c(F)cc(F)c(F)c2F)c(F)cc1Cl
InChIInChI=1S/C16H10ClF5O3S/c1-2-7(23)6-26(24,25)13-3-8(10(18)4-9(13)17)14-11(19)5-12(20)15(21)16(14)22/h3-5H,2,6H2,1H3
InChIKeyQIYNBJYFYXQORR-UHFFFAOYSA-N
MW412.76 g/mol
LogP4.46
Rot. Bonds5

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

1-[2-chloro-4-fluoro-5-(2,3,4,6-tetrafluorophenyl)phenyl]sulfonylbutan-2-one (PubChem CID 170318861) has the molecular formula C16H10ClF5O3S and a molecular weight of 412.76 g/mol. Its IUPAC name is 1-[2-chloro-4-fluoro-5-(2,3,4,6-tetrafluorophenyl)phenyl]sulfonylbutan-2-one.

Molecular Properties

Compound Name1-[2-chloro-4-fluoro-5-(2,3,4,6-tetrafluorophenyl)phenyl]sulfonylbutan-2-one
PubChem CID170318861
Molecular FormulaC16H10ClF5O3S
Molecular Weight412.76 g/mol
Exact Mass412.00
IUPAC Name1-[2-chloro-4-fluoro-5-(2,3,4,6-tetrafluorophenyl)phenyl]sulfonylbutan-2-one
SMILESCCC(=O)CS(=O)(=O)c1cc(-c2c(F)cc(F)c(F)c2F)c(F)cc1Cl
InChIInChI=1S/C16H10ClF5O3S/c1-2-7(23)6-26(24,25)13-3-8(10(18)4-9(13)17)14-11(19)5-12(20)15(21)16(14)22/h3-5H,2,6H2,1H3
InChIKeyQIYNBJYFYXQORR-UHFFFAOYSA-N
XLogP4.46
TPSA51.21 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.76
LogP ≤ 54.46
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]sulfonylpropan-2-one
CID 170318823
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
tert-butyl 4-chloro-5-chlorosulfonyl-2-fluorobenzoate
CID 65397316
5-chloro-3-ethylsulfonyl-2-fluorobenzoic acid
CID 43140650
4-chloro-N-ethyl-2-fluoro-5-propanoylbenzenesulfonamide
CID 70931222
2,5-dichloro-4-fluorobenzenesulfonic acid
CID 86635160
ethyl 3-chloro-2,5,6-trifluorobenzoate
CID 134644179
5-chloro-3-[2-[ethyl(methyl)amino]-2-oxoethyl]sulfonyl-2-fluorobenzoic acid
CID 43309816
2-methylpropyl 4-chloro-5-chlorosulfonyl-2-fluorobenzoate
CID 65398119

Frequently Asked Questions

What is the IUPAC name of 1-[2-chloro-4-fluoro-5-(2,3,4,6-tetrafluorophenyl)phenyl]sulfonylbutan-2-one?
The IUPAC name of 1-[2-chloro-4-fluoro-5-(2,3,4,6-tetrafluorophenyl)phenyl]sulfonylbutan-2-one (CID 170318861) is 1-[2-chloro-4-fluoro-5-(2,3,4,6-tetrafluorophenyl)phenyl]sulfonylbutan-2-one.
What is the SMILES notation for 1-[2-chloro-4-fluoro-5-(2,3,4,6-tetrafluorophenyl)phenyl]sulfonylbutan-2-one?
The canonical SMILES for 1-[2-chloro-4-fluoro-5-(2,3,4,6-tetrafluorophenyl)phenyl]sulfonylbutan-2-one is CCC(=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]sulfonylbutan-2-one?
The InChIKey is QIYNBJYFYXQORR-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H10ClF5O3S/c1-2-7(23)6-26(24,25)13-3-8(10(18)4-9(13)17)14-11(19)5-12(20)15(21)16(14)22/h3-5H,2,6H2,1H3.
What are the key properties of 1-[2-chloro-4-fluoro-5-(2,3,4,6-tetrafluorophenyl)phenyl]sulfonylbutan-2-one?
1-[2-chloro-4-fluoro-5-(2,3,4,6-tetrafluorophenyl)phenyl]sulfonylbutan-2-one has a molecular weight of 412.76 g/mol, XLogP of 4.46, 5 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]sulfonylbutan-2-one is sourced from PubChem (CID 170318861), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).