1,1,1,2,3,3,3-heptafluoropropan-2-ol;1,1,1,3,3,3-hexafluoropropan-2-yl 2-methylprop-2-enoate;2-methylprop-2-enoic acid;sulfuric acid

C14H15F13O9S — CID 158857444

IUPAC1,1,1,2,3,3,3-heptafluoropropan-2-ol;1,1,1,3,3,3-hexafluoropropan-2-yl 2-methylprop-2-enoate;2-methylprop-2-enoic acid;sulfuric acid
SMILESC=C(C)C(=O)O.C=C(C)C(=O)OC(C(F)(F)F)C(F)(F)F.O=S(=O)(O)O.OC(F)(C(F)(F)F)C(F)(F)F
InChIInChI=1S/C7H6F6O2.C4H6O2.C3HF7O.H2O4S/c1-3(2)4(14)15-5(6(8,9)10)7(11,12)13;1-3(2)4(5)6;4-1(11,2(5,6)7)3(8,9)10;1-5(2,3)4/h5H,1H2,2H3;1H2,2H3,(H,5,6);11H;(H2,1,2,3,4)
InChIKeyVGJPNPSXTLSICG-UHFFFAOYSA-N
MW606.31 g/mol
LogP4.36
Rot. Bonds3

About 1,1,1,2,3,3,3-heptafluoropropan-2-ol;1,1,1,3,3,3-hexafluoropropan-2-yl 2-methylprop-2-enoate;2-methylprop-2-enoic acid;sulfuric acid

1,1,1,2,3,3,3-heptafluoropropan-2-ol;1,1,1,3,3,3-hexafluoropropan-2-yl 2-methylprop-2-enoate;2-methylprop-2-enoic acid;sulfuric acid (PubChem CID 158857444) has the molecular formula C14H15F13O9S and a molecular weight of 606.31 g/mol. Its IUPAC name is 1,1,1,2,3,3,3-heptafluoropropan-2-ol;1,1,1,3,3,3-hexafluoropropan-2-yl 2-methylprop-2-enoate;2-methylprop-2-enoic acid;sulfuric acid.

Molecular Properties

Compound Name1,1,1,2,3,3,3-heptafluoropropan-2-ol;1,1,1,3,3,3-hexafluoropropan-2-yl 2-methylprop-2-enoate;2-methylprop-2-enoic acid;sulfuric acid
PubChem CID158857444
Molecular FormulaC14H15F13O9S
Molecular Weight606.31 g/mol
Exact Mass606.02
IUPAC Name1,1,1,2,3,3,3-heptafluoropropan-2-ol;1,1,1,3,3,3-hexafluoropropan-2-yl 2-methylprop-2-enoate;2-methylprop-2-enoic acid;sulfuric acid
SMILESC=C(C)C(=O)O.C=C(C)C(=O)OC(C(F)(F)F)C(F)(F)F.O=S(=O)(O)O.OC(F)(C(F)(F)F)C(F)(F)F
InChIInChI=1S/C7H6F6O2.C4H6O2.C3HF7O.H2O4S/c1-3(2)4(14)15-5(6(8,9)10)7(11,12)13;1-3(2)4(5)6;4-1(11,2(5,6)7)3(8,9)10;1-5(2,3)4/h5H,1H2,2H3;1H2,2H3,(H,5,6);11H;(H2,1,2,3,4)
InChIKeyVGJPNPSXTLSICG-UHFFFAOYSA-N
XLogP4.36
TPSA158.43 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500606.31
LogP ≤ 54.36
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Related Compounds

[4-(difluoromethyl)-1,1,1,3,3,5,5,5-octafluoro-4-hydroxypentan-2-yl] 2-methylprop-2-enoate
CID 11199384
1,1,1,2,3,3,3-heptafluoropropan-2-yl 2-methylprop-2-enoate;2-methylprop-2-enoic acid
CID 161115014
1,1,3,3,3-pentafluoro-2-[[1,1,1-trifluoro-2-methyl-4-(2-methylprop-2-enoyloxy)pentan-2-yl]oxymethoxy]propane-1-sulfonic acid
CID 58491393
1,1,1,3,3,3-hexafluoropropan-2-yl 2-iodoprop-2-enoate
CID 155054400
[3,3,3-trifluoro-2-hydroxy-1-phenyl-2-(trifluoromethyl)propyl] 2-methylprop-2-enoate
CID 129120853
1,1-difluoro-2-[1-(2-methylprop-2-enoyloxy)ethoxy]-2-oxoethanesulfonic acid
CID 58491434
[1,1,1,3,3-pentafluoro-3-[[(4-fluorophenyl)-diphenyl-λ4-sulfanyl]-dihydroxy-oxo-λ6-sulfanyl]propan-2-yl] 2-methylprop-2-enoate
CID 123285365
bis(1,1,1,3,3,3-hexafluoropropan-2-ol);2-methylprop-2-enoic acid
CID 159325388
1-aminoethyl 2-methylprop-2-enoate;2-methylprop-2-enoic acid
CID 174390329
1,1,1,3,3,3-hexafluoro-2-prop-1-en-2-yloxypropane
CID 147658691
2-methylprop-2-enoic acid;(4,4,4-trifluoro-2,3-dimethylbutan-2-yl) 2-methylprop-2-enoate
CID 159858483
1,1,3,3,3-pentafluoro-2-[3-(2-methylprop-2-enoyloxy)butanoyloxy]propane-1-sulfonate
CID 59222770

Frequently Asked Questions

What is the IUPAC name of 1,1,1,2,3,3,3-heptafluoropropan-2-ol;1,1,1,3,3,3-hexafluoropropan-2-yl 2-methylprop-2-enoate;2-methylprop-2-enoic acid;sulfuric acid?
The IUPAC name of 1,1,1,2,3,3,3-heptafluoropropan-2-ol;1,1,1,3,3,3-hexafluoropropan-2-yl 2-methylprop-2-enoate;2-methylprop-2-enoic acid;sulfuric acid (CID 158857444) is 1,1,1,2,3,3,3-heptafluoropropan-2-ol;1,1,1,3,3,3-hexafluoropropan-2-yl 2-methylprop-2-enoate;2-methylprop-2-enoic acid;sulfuric acid.
What is the SMILES notation for 1,1,1,2,3,3,3-heptafluoropropan-2-ol;1,1,1,3,3,3-hexafluoropropan-2-yl 2-methylprop-2-enoate;2-methylprop-2-enoic acid;sulfuric acid?
The canonical SMILES for 1,1,1,2,3,3,3-heptafluoropropan-2-ol;1,1,1,3,3,3-hexafluoropropan-2-yl 2-methylprop-2-enoate;2-methylprop-2-enoic acid;sulfuric acid is C=C(C)C(=O)O.C=C(C)C(=O)OC(C(F)(F)F)C(F)(F)F.O=S(=O)(O)O.OC(F)(C(F)(F)F)C(F)(F)F.
What is the InChIKey of 1,1,1,2,3,3,3-heptafluoropropan-2-ol;1,1,1,3,3,3-hexafluoropropan-2-yl 2-methylprop-2-enoate;2-methylprop-2-enoic acid;sulfuric acid?
The InChIKey is VGJPNPSXTLSICG-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H6F6O2.C4H6O2.C3HF7O.H2O4S/c1-3(2)4(14)15-5(6(8,9)10)7(11,12)13;1-3(2)4(5)6;4-1(11,2(5,6)7)3(8,9)10;1-5(2,3)4/h5H,1H2,2H3;1H2,2H3,(H,5,6);11H;(H2,1,2,3,4).
What are the key properties of 1,1,1,2,3,3,3-heptafluoropropan-2-ol;1,1,1,3,3,3-hexafluoropropan-2-yl 2-methylprop-2-enoate;2-methylprop-2-enoic acid;sulfuric acid?
1,1,1,2,3,3,3-heptafluoropropan-2-ol;1,1,1,3,3,3-hexafluoropropan-2-yl 2-methylprop-2-enoate;2-methylprop-2-enoic acid;sulfuric acid has a molecular weight of 606.31 g/mol, XLogP of 4.36, 3 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1,1,1,2,3,3,3-heptafluoropropan-2-ol;1,1,1,3,3,3-hexafluoropropan-2-yl 2-methylprop-2-enoate;2-methylprop-2-enoic acid;sulfuric acid is sourced from PubChem (CID 158857444), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).