butane-1,3-diol;bis(1,1,1,3,3,3-hexafluoro-2-(trifluoromethyl)propane-2-sulfonic acid)

C12H12F18O8S2 — CID 87127861

IUPACbutane-1,3-diol;bis(1,1,1,3,3,3-hexafluoro-2-(trifluoromethyl)propane-2-sulfonic acid)
SMILESCC(O)CCO.O=S(=O)(O)C(C(F)(F)F)(C(F)(F)F)C(F)(F)F.O=S(=O)(O)C(C(F)(F)F)(C(F)(F)F)C(F)(F)F
InChIInChI=1S/2C4HF9O3S.C4H10O2/c2*5-2(6,7)1(3(8,9)10,4(11,12)13)17(14,15)16;1-4(6)2-3-5/h2*(H,14,15,16);4-6H,2-3H2,1H3
InChIKeyXXQOWRBZXXDJTE-UHFFFAOYSA-N
MW690.32 g/mol
LogP4.35
Rot. Bonds4

About butane-1,3-diol;bis(1,1,1,3,3,3-hexafluoro-2-(trifluoromethyl)propane-2-sulfonic acid)

butane-1,3-diol;bis(1,1,1,3,3,3-hexafluoro-2-(trifluoromethyl)propane-2-sulfonic acid) (PubChem CID 87127861) has the molecular formula C12H12F18O8S2 and a molecular weight of 690.32 g/mol. Its IUPAC name is butane-1,3-diol;bis(1,1,1,3,3,3-hexafluoro-2-(trifluoromethyl)propane-2-sulfonic acid).

Molecular Properties

Compound Namebutane-1,3-diol;bis(1,1,1,3,3,3-hexafluoro-2-(trifluoromethyl)propane-2-sulfonic acid)
PubChem CID87127861
Molecular FormulaC12H12F18O8S2
Molecular Weight690.32 g/mol
Exact Mass689.97
IUPAC Namebutane-1,3-diol;bis(1,1,1,3,3,3-hexafluoro-2-(trifluoromethyl)propane-2-sulfonic acid)
SMILESCC(O)CCO.O=S(=O)(O)C(C(F)(F)F)(C(F)(F)F)C(F)(F)F.O=S(=O)(O)C(C(F)(F)F)(C(F)(F)F)C(F)(F)F
InChIInChI=1S/2C4HF9O3S.C4H10O2/c2*5-2(6,7)1(3(8,9)10,4(11,12)13)17(14,15)16;1-4(6)2-3-5/h2*(H,14,15,16);4-6H,2-3H2,1H3
InChIKeyXXQOWRBZXXDJTE-UHFFFAOYSA-N
XLogP4.35
TPSA149.20 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500690.32
LogP ≤ 54.35
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 butane-1,3-diol;bis(1,1,1,3,3,3-hexafluoro-2-(trifluoromethyl)propane-2-sulfonic acid)?
The IUPAC name of butane-1,3-diol;bis(1,1,1,3,3,3-hexafluoro-2-(trifluoromethyl)propane-2-sulfonic acid) (CID 87127861) is butane-1,3-diol;bis(1,1,1,3,3,3-hexafluoro-2-(trifluoromethyl)propane-2-sulfonic acid).
What is the SMILES notation for butane-1,3-diol;bis(1,1,1,3,3,3-hexafluoro-2-(trifluoromethyl)propane-2-sulfonic acid)?
The canonical SMILES for butane-1,3-diol;bis(1,1,1,3,3,3-hexafluoro-2-(trifluoromethyl)propane-2-sulfonic acid) is CC(O)CCO.O=S(=O)(O)C(C(F)(F)F)(C(F)(F)F)C(F)(F)F.O=S(=O)(O)C(C(F)(F)F)(C(F)(F)F)C(F)(F)F.
What is the InChIKey of butane-1,3-diol;bis(1,1,1,3,3,3-hexafluoro-2-(trifluoromethyl)propane-2-sulfonic acid)?
The InChIKey is XXQOWRBZXXDJTE-UHFFFAOYSA-N. The full InChI is InChI=1S/2C4HF9O3S.C4H10O2/c2*5-2(6,7)1(3(8,9)10,4(11,12)13)17(14,15)16;1-4(6)2-3-5/h2*(H,14,15,16);4-6H,2-3H2,1H3.
What are the key properties of butane-1,3-diol;bis(1,1,1,3,3,3-hexafluoro-2-(trifluoromethyl)propane-2-sulfonic acid)?
butane-1,3-diol;bis(1,1,1,3,3,3-hexafluoro-2-(trifluoromethyl)propane-2-sulfonic acid) has a molecular weight of 690.32 g/mol, XLogP of 4.35, 4 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for butane-1,3-diol;bis(1,1,1,3,3,3-hexafluoro-2-(trifluoromethyl)propane-2-sulfonic acid) is sourced from PubChem (CID 87127861), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).