1,1-difluoro-2-hydroxyethanesulfonic acid;phenylsulfanylbenzene

C14H14F2O4S2 — CID 171931419

IUPAC1,1-difluoro-2-hydroxyethanesulfonic acid;phenylsulfanylbenzene
SMILESO=S(=O)(O)C(F)(F)CO.c1ccc(Sc2ccccc2)cc1
InChIInChI=1S/C12H10S.C2H4F2O4S/c1-3-7-11(8-4-1)13-12-9-5-2-6-10-12;3-2(4,1-5)9(6,7)8/h1-10H;5H,1H2,(H,6,7,8)
InChIKeyLHCUWTMAMJBKLJ-UHFFFAOYSA-N
MW348.39 g/mol
LogP3.30
Rot. Bonds4

About 1,1-difluoro-2-hydroxyethanesulfonic acid;phenylsulfanylbenzene

1,1-difluoro-2-hydroxyethanesulfonic acid;phenylsulfanylbenzene (PubChem CID 171931419) has the molecular formula C14H14F2O4S2 and a molecular weight of 348.39 g/mol. Its IUPAC name is 1,1-difluoro-2-hydroxyethanesulfonic acid;phenylsulfanylbenzene.

Molecular Properties

Compound Name1,1-difluoro-2-hydroxyethanesulfonic acid;phenylsulfanylbenzene
PubChem CID171931419
Molecular FormulaC14H14F2O4S2
Molecular Weight348.39 g/mol
Exact Mass348.03
IUPAC Name1,1-difluoro-2-hydroxyethanesulfonic acid;phenylsulfanylbenzene
SMILESO=S(=O)(O)C(F)(F)CO.c1ccc(Sc2ccccc2)cc1
InChIInChI=1S/C12H10S.C2H4F2O4S/c1-3-7-11(8-4-1)13-12-9-5-2-6-10-12;3-2(4,1-5)9(6,7)8/h1-10H;5H,1H2,(H,6,7,8)
InChIKeyLHCUWTMAMJBKLJ-UHFFFAOYSA-N
XLogP3.30
TPSA74.60 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.39
LogP ≤ 53.30
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

1,1,2,2,3,3-hexafluorobutane-1-sulfonic acid;phenylsulfanylbenzene;toluene
CID 171922932
1,1-difluoro-2-hydroxy-N-phenylethanesulfonamide
CID 154485726
1,1-difluoro-2-phenoxyethanesulfonic acid
CID 129070528
bis(diphenylmethanone);phenylsulfanylbenzene
CID 159073316
phenylsulfanylbenzene;trifluoromethylbenzene
CID 171924180
CID 11441475
CID 11441475
1,2-ditert-butyl-3-phenylsulfanylbenzene;trifluoromethanesulfonic acid
CID 162621988
benzene;trifluoromethanesulfonic acid
CID 87157881
CID 66690055
CID 66690055
phenylsulfanylbenzene;urea
CID 161199097
ethanethiol;phenylsulfanylbenzene
CID 174826904
trifluoromethanesulfonic acid;1,2,3-tris(2-methoxyphenyl)-4-phenylsulfanylbenzene
CID 162622919

Frequently Asked Questions

What is the IUPAC name of 1,1-difluoro-2-hydroxyethanesulfonic acid;phenylsulfanylbenzene?
The IUPAC name of 1,1-difluoro-2-hydroxyethanesulfonic acid;phenylsulfanylbenzene (CID 171931419) is 1,1-difluoro-2-hydroxyethanesulfonic acid;phenylsulfanylbenzene.
What is the SMILES notation for 1,1-difluoro-2-hydroxyethanesulfonic acid;phenylsulfanylbenzene?
The canonical SMILES for 1,1-difluoro-2-hydroxyethanesulfonic acid;phenylsulfanylbenzene is O=S(=O)(O)C(F)(F)CO.c1ccc(Sc2ccccc2)cc1.
What is the InChIKey of 1,1-difluoro-2-hydroxyethanesulfonic acid;phenylsulfanylbenzene?
The InChIKey is LHCUWTMAMJBKLJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H10S.C2H4F2O4S/c1-3-7-11(8-4-1)13-12-9-5-2-6-10-12;3-2(4,1-5)9(6,7)8/h1-10H;5H,1H2,(H,6,7,8).
What are the key properties of 1,1-difluoro-2-hydroxyethanesulfonic acid;phenylsulfanylbenzene?
1,1-difluoro-2-hydroxyethanesulfonic acid;phenylsulfanylbenzene has a molecular weight of 348.39 g/mol, XLogP of 3.30, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1,1-difluoro-2-hydroxyethanesulfonic acid;phenylsulfanylbenzene is sourced from PubChem (CID 171931419), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).