1,1,2,3,3-pentafluoro-2-hydroxypropane-1-sulfonate

C3H2F5O4S- — CID 154351047

IUPAC1,1,2,3,3-pentafluoro-2-hydroxypropane-1-sulfonate
SMILESO=S(=O)([O-])C(F)(F)C(O)(F)C(F)F
InChIInChI=1S/C3H3F5O4S/c4-1(5)2(6,9)3(7,8)13(10,11)12/h1,9H,(H,10,11,12)/p-1
InChIKeyATWHSCRCSRKANC-UHFFFAOYSA-M
MW229.10 g/mol
LogP0.05
Rot. Bonds3

About 1,1,2,3,3-pentafluoro-2-hydroxypropane-1-sulfonate

1,1,2,3,3-pentafluoro-2-hydroxypropane-1-sulfonate (PubChem CID 154351047) has the molecular formula C3H2F5O4S- and a molecular weight of 229.10 g/mol. Its IUPAC name is 1,1,2,3,3-pentafluoro-2-hydroxypropane-1-sulfonate.

Molecular Properties

Compound Name1,1,2,3,3-pentafluoro-2-hydroxypropane-1-sulfonate
PubChem CID154351047
Molecular FormulaC3H2F5O4S-
Molecular Weight229.10 g/mol
Exact Mass228.96
IUPAC Name1,1,2,3,3-pentafluoro-2-hydroxypropane-1-sulfonate
SMILESO=S(=O)([O-])C(F)(F)C(O)(F)C(F)F
InChIInChI=1S/C3H3F5O4S/c4-1(5)2(6,9)3(7,8)13(10,11)12/h1,9H,(H,10,11,12)/p-1
InChIKeyATWHSCRCSRKANC-UHFFFAOYSA-M
XLogP0.05
TPSA77.43 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500229.10
LogP ≤ 50.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

1,1,2,2,2-pentafluoroethanesulfonate
CID 22062497
dilithium bis(1,1,2,2,2-pentafluoroethanesulfonate)
CID 153294032
pentakis(trifluoromethanesulfonate);vanadium
CID 140617079
scandium(3+);bis(trifluoromethanesulfonate)
CID 135121751
CID 170997250
CID 170997250
dodecakis(cerium(3+));(trifluoromethanesulfonate)
CID 173221749
dilithium;hydride;trifluoromethanesulfonate
CID 173362891
potassium 1,1,2,2,2-pentafluoroethanesulfonate
CID 23666373
lanthanum(3+);tris(trifluoromethanesulfonate);hydrate
CID 71311383
oxygen(2-);bis(trifluoromethanesulfonate);zirconium(4+)
CID 24866233
copper;bis(trifluoromethanesulfonate);trihydrate
CID 140682148
lanthanum(3+);trifluoromethanesulfonate;hydrate
CID 22625223

Frequently Asked Questions

What is the IUPAC name of 1,1,2,3,3-pentafluoro-2-hydroxypropane-1-sulfonate?
The IUPAC name of 1,1,2,3,3-pentafluoro-2-hydroxypropane-1-sulfonate (CID 154351047) is 1,1,2,3,3-pentafluoro-2-hydroxypropane-1-sulfonate.
What is the SMILES notation for 1,1,2,3,3-pentafluoro-2-hydroxypropane-1-sulfonate?
The canonical SMILES for 1,1,2,3,3-pentafluoro-2-hydroxypropane-1-sulfonate is O=S(=O)([O-])C(F)(F)C(O)(F)C(F)F.
What is the InChIKey of 1,1,2,3,3-pentafluoro-2-hydroxypropane-1-sulfonate?
The InChIKey is ATWHSCRCSRKANC-UHFFFAOYSA-M. The full InChI is InChI=1S/C3H3F5O4S/c4-1(5)2(6,9)3(7,8)13(10,11)12/h1,9H,(H,10,11,12)/p-1.
What are the key properties of 1,1,2,3,3-pentafluoro-2-hydroxypropane-1-sulfonate?
1,1,2,3,3-pentafluoro-2-hydroxypropane-1-sulfonate has a molecular weight of 229.10 g/mol, XLogP of 0.05, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1,1,2,3,3-pentafluoro-2-hydroxypropane-1-sulfonate is sourced from PubChem (CID 154351047), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).