1,1-difluoro-2-phenoxyethanesulfonic acid

C8H8F2O4S — CID 129070528

IUPAC1,1-difluoro-2-phenoxyethanesulfonic acid
SMILESO=S(=O)(O)C(F)(F)COc1ccccc1
InChIInChI=1S/C8H8F2O4S/c9-8(10,15(11,12)13)6-14-7-4-2-1-3-5-7/h1-5H,6H2,(H,11,12,13)
InChIKeyHETRIHVAQDQDPA-UHFFFAOYSA-N
MW238.21 g/mol
LogP1.55
Rot. Bonds4

About 1,1-difluoro-2-phenoxyethanesulfonic acid

1,1-difluoro-2-phenoxyethanesulfonic acid (PubChem CID 129070528) has the molecular formula C8H8F2O4S and a molecular weight of 238.21 g/mol. Its IUPAC name is 1,1-difluoro-2-phenoxyethanesulfonic acid.

Molecular Properties

Compound Name1,1-difluoro-2-phenoxyethanesulfonic acid
PubChem CID129070528
Molecular FormulaC8H8F2O4S
Molecular Weight238.21 g/mol
Exact Mass238.01
IUPAC Name1,1-difluoro-2-phenoxyethanesulfonic acid
SMILESO=S(=O)(O)C(F)(F)COc1ccccc1
InChIInChI=1S/C8H8F2O4S/c9-8(10,15(11,12)13)6-14-7-4-2-1-3-5-7/h1-5H,6H2,(H,11,12,13)
InChIKeyHETRIHVAQDQDPA-UHFFFAOYSA-N
XLogP1.55
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500238.21
LogP ≤ 51.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Related Compounds

sodium;1,1-difluoro-2-(2-phenoxyacetyl)oxyethanesulfonic acid;hydride
CID 173069557
sulfuryl dichloride;2,2,2-trifluoroethoxybenzene
CID 87396424
[4-[2-(2,2-difluoro-2-sulfoethoxy)-2-oxoethoxy]phenyl]-diphenylsulfanium
CID 154594595
1,1-difluoro-2-(2-oxo-3-phenylpropanoyl)oxyethanesulfonic acid
CID 159099558
[4-(2,2-difluoro-2-sulfoethoxy)phenyl]-phenyl-[4-[3,3,3-trifluoro-2-(1-methoxyethoxy)-2-(trifluoromethyl)propoxy]phenyl]sulfanium
CID 140846986
1,1-difluoro-2-(2-phenylacetyl)oxyethanesulfonic acid
CID 59318562
1,1-difluoro-2-(2-oxo-2-phenylacetyl)oxyethanesulfonic acid
CID 159099553
1,1-difluoro-2-phenoxyethanesulfinic acid
CID 91070977
3,3-difluoro-4-phenoxybutanoic acid
CID 105469449
1,1-difluoro-2-(3-hydroxy-2-iodophenoxy)ethanesulfonic acid
CID 134237661
2,2-difluoropropoxybenzene
CID 10997493
CID 86669082
CID 86669082

Frequently Asked Questions

What is the IUPAC name of 1,1-difluoro-2-phenoxyethanesulfonic acid?
The IUPAC name of 1,1-difluoro-2-phenoxyethanesulfonic acid (CID 129070528) is 1,1-difluoro-2-phenoxyethanesulfonic acid.
What is the SMILES notation for 1,1-difluoro-2-phenoxyethanesulfonic acid?
The canonical SMILES for 1,1-difluoro-2-phenoxyethanesulfonic acid is O=S(=O)(O)C(F)(F)COc1ccccc1.
What is the InChIKey of 1,1-difluoro-2-phenoxyethanesulfonic acid?
The InChIKey is HETRIHVAQDQDPA-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H8F2O4S/c9-8(10,15(11,12)13)6-14-7-4-2-1-3-5-7/h1-5H,6H2,(H,11,12,13).
What are the key properties of 1,1-difluoro-2-phenoxyethanesulfonic acid?
1,1-difluoro-2-phenoxyethanesulfonic acid has a molecular weight of 238.21 g/mol, XLogP of 1.55, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1,1-difluoro-2-phenoxyethanesulfonic acid is sourced from PubChem (CID 129070528), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).