2,2,3,3,4,4-hexafluoro-1-hydroxy-4-hydroxysulfanylbutane-1-sulfinic acid

C4H4F6O4S2 — CID 163606703

IUPAC2,2,3,3,4,4-hexafluoro-1-hydroxy-4-hydroxysulfanylbutane-1-sulfinic acid
SMILESO=S(O)C(O)C(F)(F)C(F)(F)C(F)(F)SO
InChIInChI=1S/C4H4F6O4S2/c5-2(6,1(11)16(13)14)3(7,8)4(9,10)15-12/h1,11-12H,(H,13,14)
InChIKeyHCKOGPZIGSJMEL-UHFFFAOYSA-N
MW294.19 g/mol
LogP1.60
Rot. Bonds5

About 2,2,3,3,4,4-hexafluoro-1-hydroxy-4-hydroxysulfanylbutane-1-sulfinic acid

2,2,3,3,4,4-hexafluoro-1-hydroxy-4-hydroxysulfanylbutane-1-sulfinic acid (PubChem CID 163606703) has the molecular formula C4H4F6O4S2 and a molecular weight of 294.19 g/mol. Its IUPAC name is 2,2,3,3,4,4-hexafluoro-1-hydroxy-4-hydroxysulfanylbutane-1-sulfinic acid.

Molecular Properties

Compound Name2,2,3,3,4,4-hexafluoro-1-hydroxy-4-hydroxysulfanylbutane-1-sulfinic acid
PubChem CID163606703
Molecular FormulaC4H4F6O4S2
Molecular Weight294.19 g/mol
Exact Mass293.95
IUPAC Name2,2,3,3,4,4-hexafluoro-1-hydroxy-4-hydroxysulfanylbutane-1-sulfinic acid
SMILESO=S(O)C(O)C(F)(F)C(F)(F)C(F)(F)SO
InChIInChI=1S/C4H4F6O4S2/c5-2(6,1(11)16(13)14)3(7,8)4(9,10)15-12/h1,11-12H,(H,13,14)
InChIKeyHCKOGPZIGSJMEL-UHFFFAOYSA-N
XLogP1.60
TPSA77.76 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.19
LogP ≤ 51.60
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

1,2,2,2-tetrafluoroethanesulfinic acid
CID 57279877
bis(1,1,1,3,3,3-hexafluoropropan-2-ol);sulfurous acid
CID 71441894
1,1,1-trifluoropropane-2-sulfinic acid
CID 90937368
difluoromethanesulfinic acid;zinc
CID 140809876
1,2-dihydroxyethane-1,2-disulfinic acid
CID 87186532
1,1,1,3,3,3-hexafluoropropan-2-ol;sulfuric acid
CID 146471813
1,1,2,2,3,3,3-heptafluoropropane-1-sulfinic acid
CID 22186452
2,2,2-trifluoro-1-phenylethanesulfinic acid
CID 18758760
CID 146226075
CID 146226075
2,2-dichloro-1,1-difluoroethanesulfinic acid
CID 19782021
1,1-difluoro-1-(sulfinosulfamoyl)ethane
CID 89328833
4-(1-chloro-2,2,2-trifluoroethyl)benzenesulfinic acid
CID 174863817

Frequently Asked Questions

What is the IUPAC name of 2,2,3,3,4,4-hexafluoro-1-hydroxy-4-hydroxysulfanylbutane-1-sulfinic acid?
The IUPAC name of 2,2,3,3,4,4-hexafluoro-1-hydroxy-4-hydroxysulfanylbutane-1-sulfinic acid (CID 163606703) is 2,2,3,3,4,4-hexafluoro-1-hydroxy-4-hydroxysulfanylbutane-1-sulfinic acid.
What is the SMILES notation for 2,2,3,3,4,4-hexafluoro-1-hydroxy-4-hydroxysulfanylbutane-1-sulfinic acid?
The canonical SMILES for 2,2,3,3,4,4-hexafluoro-1-hydroxy-4-hydroxysulfanylbutane-1-sulfinic acid is O=S(O)C(O)C(F)(F)C(F)(F)C(F)(F)SO.
What is the InChIKey of 2,2,3,3,4,4-hexafluoro-1-hydroxy-4-hydroxysulfanylbutane-1-sulfinic acid?
The InChIKey is HCKOGPZIGSJMEL-UHFFFAOYSA-N. The full InChI is InChI=1S/C4H4F6O4S2/c5-2(6,1(11)16(13)14)3(7,8)4(9,10)15-12/h1,11-12H,(H,13,14).
What are the key properties of 2,2,3,3,4,4-hexafluoro-1-hydroxy-4-hydroxysulfanylbutane-1-sulfinic acid?
2,2,3,3,4,4-hexafluoro-1-hydroxy-4-hydroxysulfanylbutane-1-sulfinic acid has a molecular weight of 294.19 g/mol, XLogP of 1.60, 5 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2,3,3,4,4-hexafluoro-1-hydroxy-4-hydroxysulfanylbutane-1-sulfinic acid is sourced from PubChem (CID 163606703), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).