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

C10H12F14O8S2 — CID 87128174

IUPACbutane-1,3-diol;bis(1,1,1,2,3,3,3-heptafluoropropane-2-sulfonic acid)
SMILESCC(O)CCO.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/C4H10O2.2C3HF7O3S/c1-4(6)2-3-5;2*4-1(2(5,6)7,3(8,9)10)14(11,12)13/h4-6H,2-3H2,1H3;2*(H,11,12,13)
InChIKeySVWGKYBIXAJNLW-UHFFFAOYSA-N
MW590.30 g/mol
LogP3.08
Rot. Bonds4

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

butane-1,3-diol;bis(1,1,1,2,3,3,3-heptafluoropropane-2-sulfonic acid) (PubChem CID 87128174) has the molecular formula C10H12F14O8S2 and a molecular weight of 590.30 g/mol. Its IUPAC name is butane-1,3-diol;bis(1,1,1,2,3,3,3-heptafluoropropane-2-sulfonic acid).

Molecular Properties

Compound Namebutane-1,3-diol;bis(1,1,1,2,3,3,3-heptafluoropropane-2-sulfonic acid)
PubChem CID87128174
Molecular FormulaC10H12F14O8S2
Molecular Weight590.30 g/mol
Exact Mass589.98
IUPAC Namebutane-1,3-diol;bis(1,1,1,2,3,3,3-heptafluoropropane-2-sulfonic acid)
SMILESCC(O)CCO.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/C4H10O2.2C3HF7O3S/c1-4(6)2-3-5;2*4-1(2(5,6)7,3(8,9)10)14(11,12)13/h4-6H,2-3H2,1H3;2*(H,11,12,13)
InChIKeySVWGKYBIXAJNLW-UHFFFAOYSA-N
XLogP3.08
TPSA149.20 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds4
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': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Related Compounds

butane-1,3-diol
CID 159666523
butane-1,3-diol;bis(3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-heptadecafluorodecane-1-sulfonic acid)
CID 87353760
butane-1,3-diol;butane-1,4-diol
CID 18381145
2-chloro-1,1-difluoropropane-1-sulfonic acid
CID 150355629
1-aminoethanol;trifluoromethanesulfonic acid
CID 87298984
bis(3-methylbutan-1-ol);sulfuric acid
CID 71441144
1,1,2,2-tetrafluoro-3-hydroxybutane-1-sulfonic acid
CID 151990025
propane-1,2-diol;bis(1,2,2,2-tetrafluoroethanesulfonic acid)
CID 87128167
propane-1,2-diol;sulfuric acid
CID 173459589
propane-1,2-diol;sulfuric acid
CID 87528272
3-methyl-5,5-bis(1,1,2,2,2-pentafluoroethylsulfonyl)pentan-1-ol
CID 88964878
butane-1,2-diol;bis(trifluoromethanesulfonic acid)
CID 87128154

Frequently Asked Questions

What is the IUPAC name of butane-1,3-diol;bis(1,1,1,2,3,3,3-heptafluoropropane-2-sulfonic acid)?
The IUPAC name of butane-1,3-diol;bis(1,1,1,2,3,3,3-heptafluoropropane-2-sulfonic acid) (CID 87128174) is butane-1,3-diol;bis(1,1,1,2,3,3,3-heptafluoropropane-2-sulfonic acid).
What is the SMILES notation for butane-1,3-diol;bis(1,1,1,2,3,3,3-heptafluoropropane-2-sulfonic acid)?
The canonical SMILES for butane-1,3-diol;bis(1,1,1,2,3,3,3-heptafluoropropane-2-sulfonic acid) is CC(O)CCO.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 butane-1,3-diol;bis(1,1,1,2,3,3,3-heptafluoropropane-2-sulfonic acid)?
The InChIKey is SVWGKYBIXAJNLW-UHFFFAOYSA-N. The full InChI is InChI=1S/C4H10O2.2C3HF7O3S/c1-4(6)2-3-5;2*4-1(2(5,6)7,3(8,9)10)14(11,12)13/h4-6H,2-3H2,1H3;2*(H,11,12,13).
What are the key properties of butane-1,3-diol;bis(1,1,1,2,3,3,3-heptafluoropropane-2-sulfonic acid)?
butane-1,3-diol;bis(1,1,1,2,3,3,3-heptafluoropropane-2-sulfonic acid) has a molecular weight of 590.30 g/mol, XLogP of 3.08, 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(1,1,1,2,3,3,3-heptafluoropropane-2-sulfonic acid) is sourced from PubChem (CID 87128174), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).