1,1-difluoro-2-phenoxyethanesulfinic acid

C8H8F2O3S — CID 91070977

IUPAC1,1-difluoro-2-phenoxyethanesulfinic acid
SMILESO=S(O)C(F)(F)COc1ccccc1
InChIInChI=1S/C8H8F2O3S/c9-8(10,14(11)12)6-13-7-4-2-1-3-5-7/h1-5H,6H2,(H,11,12)
InChIKeyWUQCCOBLMFTFAG-UHFFFAOYSA-N
MW222.21 g/mol
LogP1.88
Rot. Bonds4

About 1,1-difluoro-2-phenoxyethanesulfinic acid

1,1-difluoro-2-phenoxyethanesulfinic acid (PubChem CID 91070977) has the molecular formula C8H8F2O3S and a molecular weight of 222.21 g/mol. Its IUPAC name is 1,1-difluoro-2-phenoxyethanesulfinic acid.

Molecular Properties

Compound Name1,1-difluoro-2-phenoxyethanesulfinic acid
PubChem CID91070977
Molecular FormulaC8H8F2O3S
Molecular Weight222.21 g/mol
Exact Mass222.02
IUPAC Name1,1-difluoro-2-phenoxyethanesulfinic acid
SMILESO=S(O)C(F)(F)COc1ccccc1
InChIInChI=1S/C8H8F2O3S/c9-8(10,14(11)12)6-13-7-4-2-1-3-5-7/h1-5H,6H2,(H,11,12)
InChIKeyWUQCCOBLMFTFAG-UHFFFAOYSA-N
XLogP1.88
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500222.21
LogP ≤ 51.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

1,1-difluoro-2-phenoxyethanesulfonic acid
CID 129070528
3,3-difluoro-4-phenoxybutanoic acid
CID 105469449
2,2-difluoropropoxybenzene
CID 10997493
phenol;2,2,2-trifluoroethoxybenzene
CID 174967121
sulfuryl dichloride;2,2,2-trifluoroethoxybenzene
CID 87396424
2,2-dimethyl-3-phenoxypropanoyl chloride
CID 82040727
2,3-dimethyl-1-phenoxybutan-2-ol
CID 114447731
2-(sulfinoamino)ethoxybenzene
CID 19891359
2-phenoxy-2-(phenoxymethyl)propanedioyl dichloride
CID 139838807
[4-(2,2,2-trifluoroethoxy)phenyl] benzoate
CID 67206614
phenyl N'-(2,2,2-trifluoroethyl)carbamimidate
CID 142821709
2-methyl-3-phenoxy-2-phenylpropanoic acid
CID 174875676

Frequently Asked Questions

What is the IUPAC name of 1,1-difluoro-2-phenoxyethanesulfinic acid?
The IUPAC name of 1,1-difluoro-2-phenoxyethanesulfinic acid (CID 91070977) is 1,1-difluoro-2-phenoxyethanesulfinic acid.
What is the SMILES notation for 1,1-difluoro-2-phenoxyethanesulfinic acid?
The canonical SMILES for 1,1-difluoro-2-phenoxyethanesulfinic acid is O=S(O)C(F)(F)COc1ccccc1.
What is the InChIKey of 1,1-difluoro-2-phenoxyethanesulfinic acid?
The InChIKey is WUQCCOBLMFTFAG-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H8F2O3S/c9-8(10,14(11)12)6-13-7-4-2-1-3-5-7/h1-5H,6H2,(H,11,12).
What are the key properties of 1,1-difluoro-2-phenoxyethanesulfinic acid?
1,1-difluoro-2-phenoxyethanesulfinic acid has a molecular weight of 222.21 g/mol, XLogP of 1.88, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1,1-difluoro-2-phenoxyethanesulfinic acid is sourced from PubChem (CID 91070977), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).