1,1,1,3,3,3-hexafluoro-2-methylpropane-2-sulfinic acid

C4H4F6O2S — CID 166882534

IUPAC1,1,1,3,3,3-hexafluoro-2-methylpropane-2-sulfinic acid
SMILESCC(S(=O)O)(C(F)(F)F)C(F)(F)F
InChIInChI=1S/C4H4F6O2S/c1-2(13(11)12,3(5,6)7)4(8,9)10/h1H3,(H,11,12)
InChIKeyODQIMIHAHBHOQZ-UHFFFAOYSA-N
MW230.13 g/mol
LogP2.09
Rot. Bonds1

About 1,1,1,3,3,3-hexafluoro-2-methylpropane-2-sulfinic acid

1,1,1,3,3,3-hexafluoro-2-methylpropane-2-sulfinic acid (PubChem CID 166882534) has the molecular formula C4H4F6O2S and a molecular weight of 230.13 g/mol. Its IUPAC name is 1,1,1,3,3,3-hexafluoro-2-methylpropane-2-sulfinic acid.

Molecular Properties

Compound Name1,1,1,3,3,3-hexafluoro-2-methylpropane-2-sulfinic acid
PubChem CID166882534
Molecular FormulaC4H4F6O2S
Molecular Weight230.13 g/mol
Exact Mass229.98
IUPAC Name1,1,1,3,3,3-hexafluoro-2-methylpropane-2-sulfinic acid
SMILESCC(S(=O)O)(C(F)(F)F)C(F)(F)F
InChIInChI=1S/C4H4F6O2S/c1-2(13(11)12,3(5,6)7)4(8,9)10/h1H3,(H,11,12)
InChIKeyODQIMIHAHBHOQZ-UHFFFAOYSA-N
XLogP2.09
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500230.13
LogP ≤ 52.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

1,1,1,2,3,3,3-heptafluoropropane-2-sulfinic acid
CID 12522022
1,1,2,2,3-pentafluoro-3-methylbutane-1-sulfinic acid
CID 87602942
1,1,2,2,3,3,3-heptafluoropropane-1-sulfinic acid
CID 22186452
2-fluoropropan-2-yl hydrogen sulfite
CID 87625431
CID 170845218
CID 170845218
sodium 1,1,2,2,3,3,4,4,5,5,6,6,7,7,7-pentadecafluoroheptane-1-sulfinic acid
CID 20977184
3,3-difluoro-2,2-dimethylbutane-1-sulfinic acid
CID 165450389
2-(2,2-dimethylpropanoyloxy)-1,1-difluoroethanesulfinic acid
CID 58112903
2,2-dichloro-1,1-difluoroethanesulfinic acid
CID 19782021
1,1,1-trifluoropropane-2-sulfinic acid
CID 90937368
but-3-ene-2,2-disulfinic acid
CID 175445548
CID 131886742
CID 131886742

Frequently Asked Questions

What is the IUPAC name of 1,1,1,3,3,3-hexafluoro-2-methylpropane-2-sulfinic acid?
The IUPAC name of 1,1,1,3,3,3-hexafluoro-2-methylpropane-2-sulfinic acid (CID 166882534) is 1,1,1,3,3,3-hexafluoro-2-methylpropane-2-sulfinic acid.
What is the SMILES notation for 1,1,1,3,3,3-hexafluoro-2-methylpropane-2-sulfinic acid?
The canonical SMILES for 1,1,1,3,3,3-hexafluoro-2-methylpropane-2-sulfinic acid is CC(S(=O)O)(C(F)(F)F)C(F)(F)F.
What is the InChIKey of 1,1,1,3,3,3-hexafluoro-2-methylpropane-2-sulfinic acid?
The InChIKey is ODQIMIHAHBHOQZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C4H4F6O2S/c1-2(13(11)12,3(5,6)7)4(8,9)10/h1H3,(H,11,12).
What are the key properties of 1,1,1,3,3,3-hexafluoro-2-methylpropane-2-sulfinic acid?
1,1,1,3,3,3-hexafluoro-2-methylpropane-2-sulfinic acid has a molecular weight of 230.13 g/mol, XLogP of 2.09, 1 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1,1,1,3,3,3-hexafluoro-2-methylpropane-2-sulfinic acid is sourced from PubChem (CID 166882534), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).