bis(1,1,1,3,3,3-hexafluoropropane-2-sulfonic acid);propane-1,3-diol

C9H12F12O8S2 — CID 87127993

IUPACbis(1,1,1,3,3,3-hexafluoropropane-2-sulfonic acid);propane-1,3-diol
SMILESO=S(=O)(O)C(C(F)(F)F)C(F)(F)F.O=S(=O)(O)C(C(F)(F)F)C(F)(F)F.OCCCO
InChIInChI=1S/2C3H2F6O3S.C3H8O2/c2*4-2(5,6)1(3(7,8)9)13(10,11)12;4-2-1-3-5/h2*1H,(H,10,11,12);4-5H,1-3H2
InChIKeyKQLVCQFGBQMNEV-UHFFFAOYSA-N
MW540.30 g/mol
LogP2.10
Rot. Bonds4

About bis(1,1,1,3,3,3-hexafluoropropane-2-sulfonic acid);propane-1,3-diol

bis(1,1,1,3,3,3-hexafluoropropane-2-sulfonic acid);propane-1,3-diol (PubChem CID 87127993) has the molecular formula C9H12F12O8S2 and a molecular weight of 540.30 g/mol. Its IUPAC name is bis(1,1,1,3,3,3-hexafluoropropane-2-sulfonic acid);propane-1,3-diol.

Molecular Properties

Compound Namebis(1,1,1,3,3,3-hexafluoropropane-2-sulfonic acid);propane-1,3-diol
PubChem CID87127993
Molecular FormulaC9H12F12O8S2
Molecular Weight540.30 g/mol
Exact Mass539.98
IUPAC Namebis(1,1,1,3,3,3-hexafluoropropane-2-sulfonic acid);propane-1,3-diol
SMILESO=S(=O)(O)C(C(F)(F)F)C(F)(F)F.O=S(=O)(O)C(C(F)(F)F)C(F)(F)F.OCCCO
InChIInChI=1S/2C3H2F6O3S.C3H8O2/c2*4-2(5,6)1(3(7,8)9)13(10,11)12;4-2-1-3-5/h2*1H,(H,10,11,12);4-5H,1-3H2
InChIKeyKQLVCQFGBQMNEV-UHFFFAOYSA-N
XLogP2.10
TPSA149.20 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500540.30
LogP ≤ 52.10
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of bis(1,1,1,3,3,3-hexafluoropropane-2-sulfonic acid);propane-1,3-diol?
The IUPAC name of bis(1,1,1,3,3,3-hexafluoropropane-2-sulfonic acid);propane-1,3-diol (CID 87127993) is bis(1,1,1,3,3,3-hexafluoropropane-2-sulfonic acid);propane-1,3-diol.
What is the SMILES notation for bis(1,1,1,3,3,3-hexafluoropropane-2-sulfonic acid);propane-1,3-diol?
The canonical SMILES for bis(1,1,1,3,3,3-hexafluoropropane-2-sulfonic acid);propane-1,3-diol is O=S(=O)(O)C(C(F)(F)F)C(F)(F)F.O=S(=O)(O)C(C(F)(F)F)C(F)(F)F.OCCCO.
What is the InChIKey of bis(1,1,1,3,3,3-hexafluoropropane-2-sulfonic acid);propane-1,3-diol?
The InChIKey is KQLVCQFGBQMNEV-UHFFFAOYSA-N. The full InChI is InChI=1S/2C3H2F6O3S.C3H8O2/c2*4-2(5,6)1(3(7,8)9)13(10,11)12;4-2-1-3-5/h2*1H,(H,10,11,12);4-5H,1-3H2.
What are the key properties of bis(1,1,1,3,3,3-hexafluoropropane-2-sulfonic acid);propane-1,3-diol?
bis(1,1,1,3,3,3-hexafluoropropane-2-sulfonic acid);propane-1,3-diol has a molecular weight of 540.30 g/mol, XLogP of 2.10, 4 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for bis(1,1,1,3,3,3-hexafluoropropane-2-sulfonic acid);propane-1,3-diol is sourced from PubChem (CID 87127993), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).