1,1,2,2,3,3,4,4,5,5,6,6,7,7,8-pentadecafluorodecyl 2-sulfooxypropanoate

C13H11F15O6S — CID 18954963

IUPAC1,1,2,2,3,3,4,4,5,5,6,6,7,7,8-pentadecafluorodecyl 2-sulfooxypropanoate
SMILESCCC(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)OC(=O)C(C)OS(=O)(=O)O
InChIInChI=1S/C13H11F15O6S/c1-3-5(14)7(15,16)8(17,18)9(19,20)10(21,22)11(23,24)12(25,26)13(27,28)33-6(29)4(2)34-35(30,31)32/h4-5H,3H2,1-2H3,(H,30,31,32)
InChIKeyLMFAJEOBLQBYDS-UHFFFAOYSA-N
MW580.26 g/mol
LogP4.89
Rot. Bonds12

About 1,1,2,2,3,3,4,4,5,5,6,6,7,7,8-pentadecafluorodecyl 2-sulfooxypropanoate

1,1,2,2,3,3,4,4,5,5,6,6,7,7,8-pentadecafluorodecyl 2-sulfooxypropanoate (PubChem CID 18954963) has the molecular formula C13H11F15O6S and a molecular weight of 580.26 g/mol. Its IUPAC name is 1,1,2,2,3,3,4,4,5,5,6,6,7,7,8-pentadecafluorodecyl 2-sulfooxypropanoate.

Molecular Properties

Compound Name1,1,2,2,3,3,4,4,5,5,6,6,7,7,8-pentadecafluorodecyl 2-sulfooxypropanoate
PubChem CID18954963
Molecular FormulaC13H11F15O6S
Molecular Weight580.26 g/mol
Exact Mass580.00
IUPAC Name1,1,2,2,3,3,4,4,5,5,6,6,7,7,8-pentadecafluorodecyl 2-sulfooxypropanoate
SMILESCCC(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)OC(=O)C(C)OS(=O)(=O)O
InChIInChI=1S/C13H11F15O6S/c1-3-5(14)7(15,16)8(17,18)9(19,20)10(21,22)11(23,24)12(25,26)13(27,28)33-6(29)4(2)34-35(30,31)32/h4-5H,3H2,1-2H3,(H,30,31,32)
InChIKeyLMFAJEOBLQBYDS-UHFFFAOYSA-N
XLogP4.89
TPSA89.90 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds12
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500580.26
LogP ≤ 54.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 1,1,2,2,3,3,4,4,5,5,6,6,7,7,8-pentadecafluorodecyl 2-sulfooxypropanoate with MolForge

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Related Compounds

1,1,2,2,3,3,4,4,5,5,6,6,7,7,8-pentadecafluorodecyl 2-phosphanyloxyoctanoate
CID 19783857
1,1,2,2,3,3,4,4,5,5,6-undecafluorooctane-1-sulfonic acid
CID 122480896
1,1,2,2,3,3,4,4,5,5,6-undecafluoro-1-(1,1,2,2,3,3,4,4,5,5,6-undecafluorooctoxy)octane
CID 139622993
2,2,2-trifluoroethyl 2-sulfooxypropanoate
CID 118687555
octadecyl 2-sulfooxypropanoate
CID 18954974
octyl (2R)-2-sulfooxypropanoate
CID 129387074
1,1,2,2,3,3-hexafluorobutyl 2-methylbutanoate
CID 129082618
1,1,2,2,3,3,4,4,5,7,7,7-dodecafluoroheptyl 2-methylprop-2-enoate
CID 71374003
1,1,2,2,3,3,4,4,5,5,6-undecafluorododecane-1-sulfonic acid
CID 122480856
1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,11-henicosafluorododecyl prop-2-enoate
CID 87290750
1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,9-heptadecafluorodecyl prop-2-enoate
CID 18679053
1,1,2,2,3,3,4,4,5,5,6,6,7-tridecafluorooctyl 2-methylprop-2-enoate
CID 54400013

Frequently Asked Questions

What is the IUPAC name of 1,1,2,2,3,3,4,4,5,5,6,6,7,7,8-pentadecafluorodecyl 2-sulfooxypropanoate?
The IUPAC name of 1,1,2,2,3,3,4,4,5,5,6,6,7,7,8-pentadecafluorodecyl 2-sulfooxypropanoate (CID 18954963) is 1,1,2,2,3,3,4,4,5,5,6,6,7,7,8-pentadecafluorodecyl 2-sulfooxypropanoate.
What is the SMILES notation for 1,1,2,2,3,3,4,4,5,5,6,6,7,7,8-pentadecafluorodecyl 2-sulfooxypropanoate?
The canonical SMILES for 1,1,2,2,3,3,4,4,5,5,6,6,7,7,8-pentadecafluorodecyl 2-sulfooxypropanoate is CCC(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)OC(=O)C(C)OS(=O)(=O)O.
What is the InChIKey of 1,1,2,2,3,3,4,4,5,5,6,6,7,7,8-pentadecafluorodecyl 2-sulfooxypropanoate?
The InChIKey is LMFAJEOBLQBYDS-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H11F15O6S/c1-3-5(14)7(15,16)8(17,18)9(19,20)10(21,22)11(23,24)12(25,26)13(27,28)33-6(29)4(2)34-35(30,31)32/h4-5H,3H2,1-2H3,(H,30,31,32).
What are the key properties of 1,1,2,2,3,3,4,4,5,5,6,6,7,7,8-pentadecafluorodecyl 2-sulfooxypropanoate?
1,1,2,2,3,3,4,4,5,5,6,6,7,7,8-pentadecafluorodecyl 2-sulfooxypropanoate has a molecular weight of 580.26 g/mol, XLogP of 4.89, 12 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1,1,2,2,3,3,4,4,5,5,6,6,7,7,8-pentadecafluorodecyl 2-sulfooxypropanoate is sourced from PubChem (CID 18954963), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).