2-[chloro(difluoro)methyl]benzenesulfinate

C7H4ClF2O2S- — CID 170168984

IUPAC2-[chloro(difluoro)methyl]benzenesulfinate
SMILESO=S([O-])c1ccccc1C(F)(F)Cl
InChIInChI=1S/C7H5ClF2O2S/c8-7(9,10)5-3-1-2-4-6(5)13(11)12/h1-4H,(H,11,12)/p-1
InChIKeyHPTAIYVWUFUJBI-UHFFFAOYSA-M
MW225.62 g/mol
LogP2.21
Rot. Bonds2

About 2-[chloro(difluoro)methyl]benzenesulfinate

2-[chloro(difluoro)methyl]benzenesulfinate (PubChem CID 170168984) has the molecular formula C7H4ClF2O2S- and a molecular weight of 225.62 g/mol. Its IUPAC name is 2-[chloro(difluoro)methyl]benzenesulfinate.

Molecular Properties

Compound Name2-[chloro(difluoro)methyl]benzenesulfinate
PubChem CID170168984
Molecular FormulaC7H4ClF2O2S-
Molecular Weight225.62 g/mol
Exact Mass224.96
IUPAC Name2-[chloro(difluoro)methyl]benzenesulfinate
SMILESO=S([O-])c1ccccc1C(F)(F)Cl
InChIInChI=1S/C7H5ClF2O2S/c8-7(9,10)5-3-1-2-4-6(5)13(11)12/h1-4H,(H,11,12)/p-1
InChIKeyHPTAIYVWUFUJBI-UHFFFAOYSA-M
XLogP2.21
TPSA40.13 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500225.62
LogP ≤ 52.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

2-[chloro(difluoro)methyl]phenol
CID 19981781
2-[4-[5-[chloro(difluoro)methyl]-1,2,4-oxadiazol-3-yl]phenyl]benzenesulfinate
CID 175182291
2-chloro-3-(trifluoromethoxy)benzenesulfinate
CID 67274842
sodium 2-bromobenzenesulfinate
CID 23721879
sodium 2-ethylbenzenesulfinate
CID 70592875
2-propanoylbenzenesulfinate
CID 138671512
5-methyl-2-(trifluoromethyl)benzenesulfinate
CID 174375406
potassium 2-methoxybenzenesulfinate
CID 70117508
2-[(dimethylamino)methyl]benzenesulfinate
CID 174591318
2-acetamidobenzenesulfinate
CID 57024308
sodium 2-propylbenzenesulfinate
CID 23668103
2-ethylsulfanylbenzenesulfinate
CID 152758437

Frequently Asked Questions

What is the IUPAC name of 2-[chloro(difluoro)methyl]benzenesulfinate?
The IUPAC name of 2-[chloro(difluoro)methyl]benzenesulfinate (CID 170168984) is 2-[chloro(difluoro)methyl]benzenesulfinate.
What is the SMILES notation for 2-[chloro(difluoro)methyl]benzenesulfinate?
The canonical SMILES for 2-[chloro(difluoro)methyl]benzenesulfinate is O=S([O-])c1ccccc1C(F)(F)Cl.
What is the InChIKey of 2-[chloro(difluoro)methyl]benzenesulfinate?
The InChIKey is HPTAIYVWUFUJBI-UHFFFAOYSA-M. The full InChI is InChI=1S/C7H5ClF2O2S/c8-7(9,10)5-3-1-2-4-6(5)13(11)12/h1-4H,(H,11,12)/p-1.
What are the key properties of 2-[chloro(difluoro)methyl]benzenesulfinate?
2-[chloro(difluoro)methyl]benzenesulfinate has a molecular weight of 225.62 g/mol, XLogP of 2.21, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[chloro(difluoro)methyl]benzenesulfinate is sourced from PubChem (CID 170168984), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).