2,2-difluoro-3-(2,3,3,4,4,5,5-heptafluorohexan-2-yloxy)propane-1-sulfinate

C9H10F9O3S- — CID 134167024

IUPAC2,2-difluoro-3-(2,3,3,4,4,5,5-heptafluorohexan-2-yloxy)propane-1-sulfinate
SMILESCC(F)(F)C(F)(F)C(F)(F)C(C)(F)OCC(F)(F)CS(=O)[O-]
InChIInChI=1S/C9H11F9O3S/c1-5(10,11)8(15,16)9(17,18)6(2,12)21-3-7(13,14)4-22(19)20/h3-4H2,1-2H3,(H,19,20)/p-1
InChIKeyKKEHHANXYMNLJW-UHFFFAOYSA-M
MW369.23 g/mol
LogP3.13
Rot. Bonds8

About 2,2-difluoro-3-(2,3,3,4,4,5,5-heptafluorohexan-2-yloxy)propane-1-sulfinate

2,2-difluoro-3-(2,3,3,4,4,5,5-heptafluorohexan-2-yloxy)propane-1-sulfinate (PubChem CID 134167024) has the molecular formula C9H10F9O3S- and a molecular weight of 369.23 g/mol. Its IUPAC name is 2,2-difluoro-3-(2,3,3,4,4,5,5-heptafluorohexan-2-yloxy)propane-1-sulfinate.

Molecular Properties

Compound Name2,2-difluoro-3-(2,3,3,4,4,5,5-heptafluorohexan-2-yloxy)propane-1-sulfinate
PubChem CID134167024
Molecular FormulaC9H10F9O3S-
Molecular Weight369.23 g/mol
Exact Mass369.02
IUPAC Name2,2-difluoro-3-(2,3,3,4,4,5,5-heptafluorohexan-2-yloxy)propane-1-sulfinate
SMILESCC(F)(F)C(F)(F)C(F)(F)C(C)(F)OCC(F)(F)CS(=O)[O-]
InChIInChI=1S/C9H11F9O3S/c1-5(10,11)8(15,16)9(17,18)6(2,12)21-3-7(13,14)4-22(19)20/h3-4H2,1-2H3,(H,19,20)/p-1
InChIKeyKKEHHANXYMNLJW-UHFFFAOYSA-M
XLogP3.13
TPSA49.36 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500369.23
LogP ≤ 53.13
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2,2,3,3,3-pentafluoropropane-1-sulfinate
CID 23206815
ethane;2,2,3,3,4,4,5,5-octafluorohexane
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cyclobutane;2-methyl-2-(methylamino)propane-1-sulfinate
CID 159805951
2,2,3,3,4,4,5,5,6,6-decafluoro-1-methoxyheptane
CID 158825980
sodium 1,1-difluoroethanesulfinate
CID 117065045
2,2,3,3,4,4-hexafluoropentane
CID 18188371
CID 167490824
CID 167490824
2,2-bis(sulfanylmethyl)butane-1-sulfinate
CID 175561236
sodium 3-methoxy-3-methylbutane-1-sulfinate
CID 130538117
CID 87376343
CID 87376343
1-ethoxy-1,1,2,2,3,3-hexafluorobutane
CID 152519204
ethane;1,1,1,3,3,4,4-heptafluoro-2-methoxy-2-(trifluoromethyl)pentane
CID 156806365

Frequently Asked Questions

What is the IUPAC name of 2,2-difluoro-3-(2,3,3,4,4,5,5-heptafluorohexan-2-yloxy)propane-1-sulfinate?
The IUPAC name of 2,2-difluoro-3-(2,3,3,4,4,5,5-heptafluorohexan-2-yloxy)propane-1-sulfinate (CID 134167024) is 2,2-difluoro-3-(2,3,3,4,4,5,5-heptafluorohexan-2-yloxy)propane-1-sulfinate.
What is the SMILES notation for 2,2-difluoro-3-(2,3,3,4,4,5,5-heptafluorohexan-2-yloxy)propane-1-sulfinate?
The canonical SMILES for 2,2-difluoro-3-(2,3,3,4,4,5,5-heptafluorohexan-2-yloxy)propane-1-sulfinate is CC(F)(F)C(F)(F)C(F)(F)C(C)(F)OCC(F)(F)CS(=O)[O-].
What is the InChIKey of 2,2-difluoro-3-(2,3,3,4,4,5,5-heptafluorohexan-2-yloxy)propane-1-sulfinate?
The InChIKey is KKEHHANXYMNLJW-UHFFFAOYSA-M. The full InChI is InChI=1S/C9H11F9O3S/c1-5(10,11)8(15,16)9(17,18)6(2,12)21-3-7(13,14)4-22(19)20/h3-4H2,1-2H3,(H,19,20)/p-1.
What are the key properties of 2,2-difluoro-3-(2,3,3,4,4,5,5-heptafluorohexan-2-yloxy)propane-1-sulfinate?
2,2-difluoro-3-(2,3,3,4,4,5,5-heptafluorohexan-2-yloxy)propane-1-sulfinate has a molecular weight of 369.23 g/mol, XLogP of 3.13, 8 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2-difluoro-3-(2,3,3,4,4,5,5-heptafluorohexan-2-yloxy)propane-1-sulfinate is sourced from PubChem (CID 134167024), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).