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

C10H12F14O8S2 — CID 87128028

IUPACbutane-1,2-diol;bis(1,1,2,2,3,3,3-heptafluoropropane-1-sulfonic acid)
SMILESCCC(O)CO.O=S(=O)(O)C(F)(F)C(F)(F)C(F)(F)F.O=S(=O)(O)C(F)(F)C(F)(F)C(F)(F)F
InChIInChI=1S/C4H10O2.2C3HF7O3S/c1-2-4(6)3-5;2*4-1(5,2(6,7)8)3(9,10)14(11,12)13/h4-6H,2-3H2,1H3;2*(H,11,12,13)
InChIKeyDWNCMUMTWZZLDA-UHFFFAOYSA-N
MW590.30 g/mol
LogP3.08
Rot. Bonds6

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

butane-1,2-diol;bis(1,1,2,2,3,3,3-heptafluoropropane-1-sulfonic acid) (PubChem CID 87128028) has the molecular formula C10H12F14O8S2 and a molecular weight of 590.30 g/mol. Its IUPAC name is butane-1,2-diol;bis(1,1,2,2,3,3,3-heptafluoropropane-1-sulfonic acid).

Molecular Properties

Compound Namebutane-1,2-diol;bis(1,1,2,2,3,3,3-heptafluoropropane-1-sulfonic acid)
PubChem CID87128028
Molecular FormulaC10H12F14O8S2
Molecular Weight590.30 g/mol
Exact Mass589.98
IUPAC Namebutane-1,2-diol;bis(1,1,2,2,3,3,3-heptafluoropropane-1-sulfonic acid)
SMILESCCC(O)CO.O=S(=O)(O)C(F)(F)C(F)(F)C(F)(F)F.O=S(=O)(O)C(F)(F)C(F)(F)C(F)(F)F
InChIInChI=1S/C4H10O2.2C3HF7O3S/c1-2-4(6)3-5;2*4-1(5,2(6,7)8)3(9,10)14(11,12)13/h4-6H,2-3H2,1H3;2*(H,11,12,13)
InChIKeyDWNCMUMTWZZLDA-UHFFFAOYSA-N
XLogP3.08
TPSA149.20 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500590.30
LogP ≤ 53.08
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of butane-1,2-diol;bis(1,1,2,2,3,3,3-heptafluoropropane-1-sulfonic acid)?
The IUPAC name of butane-1,2-diol;bis(1,1,2,2,3,3,3-heptafluoropropane-1-sulfonic acid) (CID 87128028) is butane-1,2-diol;bis(1,1,2,2,3,3,3-heptafluoropropane-1-sulfonic acid).
What is the SMILES notation for butane-1,2-diol;bis(1,1,2,2,3,3,3-heptafluoropropane-1-sulfonic acid)?
The canonical SMILES for butane-1,2-diol;bis(1,1,2,2,3,3,3-heptafluoropropane-1-sulfonic acid) is CCC(O)CO.O=S(=O)(O)C(F)(F)C(F)(F)C(F)(F)F.O=S(=O)(O)C(F)(F)C(F)(F)C(F)(F)F.
What is the InChIKey of butane-1,2-diol;bis(1,1,2,2,3,3,3-heptafluoropropane-1-sulfonic acid)?
The InChIKey is DWNCMUMTWZZLDA-UHFFFAOYSA-N. The full InChI is InChI=1S/C4H10O2.2C3HF7O3S/c1-2-4(6)3-5;2*4-1(5,2(6,7)8)3(9,10)14(11,12)13/h4-6H,2-3H2,1H3;2*(H,11,12,13).
What are the key properties of butane-1,2-diol;bis(1,1,2,2,3,3,3-heptafluoropropane-1-sulfonic acid)?
butane-1,2-diol;bis(1,1,2,2,3,3,3-heptafluoropropane-1-sulfonic acid) has a molecular weight of 590.30 g/mol, XLogP of 3.08, 6 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for butane-1,2-diol;bis(1,1,2,2,3,3,3-heptafluoropropane-1-sulfonic acid) is sourced from PubChem (CID 87128028), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).