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

C9H10F14O8S2 — CID 87127969

IUPACbis(1,1,1,2,3,3,3-heptafluoropropane-2-sulfonic acid);propane-1,2-diol
SMILESCC(O)CO.O=S(=O)(O)C(F)(C(F)(F)F)C(F)(F)F.O=S(=O)(O)C(F)(C(F)(F)F)C(F)(F)F
InChIInChI=1S/2C3HF7O3S.C3H8O2/c2*4-1(2(5,6)7,3(8,9)10)14(11,12)13;1-3(5)2-4/h2*(H,11,12,13);3-5H,2H2,1H3
InChIKeyDPKWJFFBLQNLRB-UHFFFAOYSA-N
MW576.28 g/mol
LogP2.69
Rot. Bonds3

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

bis(1,1,1,2,3,3,3-heptafluoropropane-2-sulfonic acid);propane-1,2-diol (PubChem CID 87127969) has the molecular formula C9H10F14O8S2 and a molecular weight of 576.28 g/mol. Its IUPAC name is bis(1,1,1,2,3,3,3-heptafluoropropane-2-sulfonic acid);propane-1,2-diol.

Molecular Properties

Compound Namebis(1,1,1,2,3,3,3-heptafluoropropane-2-sulfonic acid);propane-1,2-diol
PubChem CID87127969
Molecular FormulaC9H10F14O8S2
Molecular Weight576.28 g/mol
Exact Mass575.96
IUPAC Namebis(1,1,1,2,3,3,3-heptafluoropropane-2-sulfonic acid);propane-1,2-diol
SMILESCC(O)CO.O=S(=O)(O)C(F)(C(F)(F)F)C(F)(F)F.O=S(=O)(O)C(F)(C(F)(F)F)C(F)(F)F
InChIInChI=1S/2C3HF7O3S.C3H8O2/c2*4-1(2(5,6)7,3(8,9)10)14(11,12)13;1-3(5)2-4/h2*(H,11,12,13);3-5H,2H2,1H3
InChIKeyDPKWJFFBLQNLRB-UHFFFAOYSA-N
XLogP2.69
TPSA149.20 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500576.28
LogP ≤ 52.69
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(1,1,1,2,3,3,3-heptafluoropropane-2-sulfonic acid);propane-1,2-diol?
The IUPAC name of bis(1,1,1,2,3,3,3-heptafluoropropane-2-sulfonic acid);propane-1,2-diol (CID 87127969) is bis(1,1,1,2,3,3,3-heptafluoropropane-2-sulfonic acid);propane-1,2-diol.
What is the SMILES notation for bis(1,1,1,2,3,3,3-heptafluoropropane-2-sulfonic acid);propane-1,2-diol?
The canonical SMILES for bis(1,1,1,2,3,3,3-heptafluoropropane-2-sulfonic acid);propane-1,2-diol is CC(O)CO.O=S(=O)(O)C(F)(C(F)(F)F)C(F)(F)F.O=S(=O)(O)C(F)(C(F)(F)F)C(F)(F)F.
What is the InChIKey of bis(1,1,1,2,3,3,3-heptafluoropropane-2-sulfonic acid);propane-1,2-diol?
The InChIKey is DPKWJFFBLQNLRB-UHFFFAOYSA-N. The full InChI is InChI=1S/2C3HF7O3S.C3H8O2/c2*4-1(2(5,6)7,3(8,9)10)14(11,12)13;1-3(5)2-4/h2*(H,11,12,13);3-5H,2H2,1H3.
What are the key properties of bis(1,1,1,2,3,3,3-heptafluoropropane-2-sulfonic acid);propane-1,2-diol?
bis(1,1,1,2,3,3,3-heptafluoropropane-2-sulfonic acid);propane-1,2-diol has a molecular weight of 576.28 g/mol, XLogP of 2.69, 3 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for bis(1,1,1,2,3,3,3-heptafluoropropane-2-sulfonic acid);propane-1,2-diol is sourced from PubChem (CID 87127969), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).