2-chloro-4-fluoro-5-(2,3,4,6-tetrafluorophenyl)benzenesulfinic acid

C12H4ClF5O2S — CID 170318856

IUPAC2-chloro-4-fluoro-5-(2,3,4,6-tetrafluorophenyl)benzenesulfinic acid
SMILESO=S(O)c1cc(-c2c(F)cc(F)c(F)c2F)c(F)cc1Cl
InChIInChI=1S/C12H4ClF5O2S/c13-5-2-6(14)4(1-9(5)21(19)20)10-7(15)3-8(16)11(17)12(10)18/h1-3H,(H,19,20)
InChIKeyWWARGYFADNBTSJ-UHFFFAOYSA-N
MW342.67 g/mol
LogP4.28
Rot. Bonds2

About 2-chloro-4-fluoro-5-(2,3,4,6-tetrafluorophenyl)benzenesulfinic acid

2-chloro-4-fluoro-5-(2,3,4,6-tetrafluorophenyl)benzenesulfinic acid (PubChem CID 170318856) has the molecular formula C12H4ClF5O2S and a molecular weight of 342.67 g/mol. Its IUPAC name is 2-chloro-4-fluoro-5-(2,3,4,6-tetrafluorophenyl)benzenesulfinic acid.

Molecular Properties

Compound Name2-chloro-4-fluoro-5-(2,3,4,6-tetrafluorophenyl)benzenesulfinic acid
PubChem CID170318856
Molecular FormulaC12H4ClF5O2S
Molecular Weight342.67 g/mol
Exact Mass341.95
IUPAC Name2-chloro-4-fluoro-5-(2,3,4,6-tetrafluorophenyl)benzenesulfinic acid
SMILESO=S(O)c1cc(-c2c(F)cc(F)c(F)c2F)c(F)cc1Cl
InChIInChI=1S/C12H4ClF5O2S/c13-5-2-6(14)4(1-9(5)21(19)20)10-7(15)3-8(16)11(17)12(10)18/h1-3H,(H,19,20)
InChIKeyWWARGYFADNBTSJ-UHFFFAOYSA-N
XLogP4.28
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.67
LogP ≤ 54.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}, {'alert_name': 'sulfinic_acid', '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
1-[2-chloro-4-fluoro-5-(2,3,4,6-tetrafluorophenyl)phenyl]sulfonylbutan-2-one
CID 170318861
2-chloro-N-[4-fluoro-2-hydroxy-5-(2,3,4,6-tetrafluorophenyl)phenyl]acetamide
CID 169031213
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]sulfonyl-1,1-dioxothiane-4-carboxamide
CID 170318866
2,5-difluorobenzene-1,4-disulfinic acid
CID 91023556
N-[2-chloro-4-fluoro-5-(2,3,4,6-tetrafluorophenyl)phenyl]sulfonylcyclohexanecarboxamide
CID 170318807
5-chloro-2-fluoro-3-methoxycarbonylbenzenesulfinic acid
CID 165455512
2-chloro-4-fluoro-5-(2,3,4,5,6-pentafluorophenyl)benzenethiol
CID 170318836
2,4-dichloro-3-fluorobenzenesulfinic acid
CID 130932169
CID 121362412
CID 121362412
4-chloro-3-fluorobenzenesulfinic acid
CID 67275217

Frequently Asked Questions

What is the IUPAC name of 2-chloro-4-fluoro-5-(2,3,4,6-tetrafluorophenyl)benzenesulfinic acid?
The IUPAC name of 2-chloro-4-fluoro-5-(2,3,4,6-tetrafluorophenyl)benzenesulfinic acid (CID 170318856) is 2-chloro-4-fluoro-5-(2,3,4,6-tetrafluorophenyl)benzenesulfinic acid.
What is the SMILES notation for 2-chloro-4-fluoro-5-(2,3,4,6-tetrafluorophenyl)benzenesulfinic acid?
The canonical SMILES for 2-chloro-4-fluoro-5-(2,3,4,6-tetrafluorophenyl)benzenesulfinic acid is O=S(O)c1cc(-c2c(F)cc(F)c(F)c2F)c(F)cc1Cl.
What is the InChIKey of 2-chloro-4-fluoro-5-(2,3,4,6-tetrafluorophenyl)benzenesulfinic acid?
The InChIKey is WWARGYFADNBTSJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H4ClF5O2S/c13-5-2-6(14)4(1-9(5)21(19)20)10-7(15)3-8(16)11(17)12(10)18/h1-3H,(H,19,20).
What are the key properties of 2-chloro-4-fluoro-5-(2,3,4,6-tetrafluorophenyl)benzenesulfinic acid?
2-chloro-4-fluoro-5-(2,3,4,6-tetrafluorophenyl)benzenesulfinic acid has a molecular weight of 342.67 g/mol, XLogP of 4.28, 2 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-4-fluoro-5-(2,3,4,6-tetrafluorophenyl)benzenesulfinic acid is sourced from PubChem (CID 170318856), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).