4-chloro-2-(4-fluorophenyl)benzenesulfinate

C12H7ClFO2S- — CID 174402834

IUPAC4-chloro-2-(4-fluorophenyl)benzenesulfinate
SMILESO=S([O-])c1ccc(Cl)cc1-c1ccc(F)cc1
InChIInChI=1S/C12H8ClFO2S/c13-9-3-6-12(17(15)16)11(7-9)8-1-4-10(14)5-2-8/h1-7H,(H,15,16)/p-1
InChIKeySHWWLSFUUDXFIN-UHFFFAOYSA-M
MW269.70 g/mol
LogP3.38
Rot. Bonds2

About 4-chloro-2-(4-fluorophenyl)benzenesulfinate

4-chloro-2-(4-fluorophenyl)benzenesulfinate (PubChem CID 174402834) has the molecular formula C12H7ClFO2S- and a molecular weight of 269.70 g/mol. Its IUPAC name is 4-chloro-2-(4-fluorophenyl)benzenesulfinate.

Molecular Properties

Compound Name4-chloro-2-(4-fluorophenyl)benzenesulfinate
PubChem CID174402834
Molecular FormulaC12H7ClFO2S-
Molecular Weight269.70 g/mol
Exact Mass268.98
IUPAC Name4-chloro-2-(4-fluorophenyl)benzenesulfinate
SMILESO=S([O-])c1ccc(Cl)cc1-c1ccc(F)cc1
InChIInChI=1S/C12H8ClFO2S/c13-9-3-6-12(17(15)16)11(7-9)8-1-4-10(14)5-2-8/h1-7H,(H,15,16)/p-1
InChIKeySHWWLSFUUDXFIN-UHFFFAOYSA-M
XLogP3.38
TPSA40.13 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500269.70
LogP ≤ 53.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

2-(4-chlorophenyl)-4-methylbenzenesulfinate
CID 69115745
sodium 2,5-difluorobenzenesulfinate
CID 50998756
2,5-dichlorobenzenesulfinate
CID 5236909
2-bromo-4-chloro-1-(4-fluorophenyl)benzene
CID 168802728
sodium 3-chloro-2,4-difluorobenzenesulfinate
CID 139606133
4-chloro-1-(4-fluorophenyl)-2-methylbenzene
CID 46314507
4-(4-chlorophenyl)-2-fluoro-1-(4-fluorophenyl)benzene
CID 176837829
2-fluoro-5-(4-fluorobenzoyl)benzenesulfinate
CID 91514972
5-chloro-3-(4-fluorophenyl)-1H-pyridin-2-one
CID 46311954
3-(4-fluorophenyl)benzenesulfinate
CID 175483693
2-(4-chlorophenyl)-4-methylbenzenesulfinic acid
CID 69115746
4-(4-chlorophenyl)benzenesulfinate
CID 67601139

Frequently Asked Questions

What is the IUPAC name of 4-chloro-2-(4-fluorophenyl)benzenesulfinate?
The IUPAC name of 4-chloro-2-(4-fluorophenyl)benzenesulfinate (CID 174402834) is 4-chloro-2-(4-fluorophenyl)benzenesulfinate.
What is the SMILES notation for 4-chloro-2-(4-fluorophenyl)benzenesulfinate?
The canonical SMILES for 4-chloro-2-(4-fluorophenyl)benzenesulfinate is O=S([O-])c1ccc(Cl)cc1-c1ccc(F)cc1.
What is the InChIKey of 4-chloro-2-(4-fluorophenyl)benzenesulfinate?
The InChIKey is SHWWLSFUUDXFIN-UHFFFAOYSA-M. The full InChI is InChI=1S/C12H8ClFO2S/c13-9-3-6-12(17(15)16)11(7-9)8-1-4-10(14)5-2-8/h1-7H,(H,15,16)/p-1.
What are the key properties of 4-chloro-2-(4-fluorophenyl)benzenesulfinate?
4-chloro-2-(4-fluorophenyl)benzenesulfinate has a molecular weight of 269.70 g/mol, XLogP of 3.38, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-2-(4-fluorophenyl)benzenesulfinate is sourced from PubChem (CID 174402834), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).