3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-heptadecafluoro-1-hydroxydecane-1-sulfonic acid

C10H5F17O4S — CID 139597522

IUPAC3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-heptadecafluoro-1-hydroxydecane-1-sulfonic acid
SMILESO=S(=O)(O)C(O)CC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F
InChIInChI=1S/C10H5F17O4S/c11-3(12,1-2(28)32(29,30)31)4(13,14)5(15,16)6(17,18)7(19,20)8(21,22)9(23,24)10(25,26)27/h2,28H,1H2,(H,29,30,31)
InChIKeyVRJWTMNIGCNXFO-UHFFFAOYSA-N
MW544.18 g/mol
LogP4.59
Rot. Bonds9

About 3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-heptadecafluoro-1-hydroxydecane-1-sulfonic acid

3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-heptadecafluoro-1-hydroxydecane-1-sulfonic acid (PubChem CID 139597522) has the molecular formula C10H5F17O4S and a molecular weight of 544.18 g/mol. Its IUPAC name is 3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-heptadecafluoro-1-hydroxydecane-1-sulfonic acid.

Molecular Properties

Compound Name3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-heptadecafluoro-1-hydroxydecane-1-sulfonic acid
PubChem CID139597522
Molecular FormulaC10H5F17O4S
Molecular Weight544.18 g/mol
Exact Mass543.96
IUPAC Name3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-heptadecafluoro-1-hydroxydecane-1-sulfonic acid
SMILESO=S(=O)(O)C(O)CC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F
InChIInChI=1S/C10H5F17O4S/c11-3(12,1-2(28)32(29,30)31)4(13,14)5(15,16)6(17,18)7(19,20)8(21,22)9(23,24)10(25,26)27/h2,28H,1H2,(H,29,30,31)
InChIKeyVRJWTMNIGCNXFO-UHFFFAOYSA-N
XLogP4.59
TPSA74.60 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500544.18
LogP ≤ 54.59
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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 3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-heptadecafluoro-1-hydroxydecane-1-sulfonic acid?
The IUPAC name of 3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-heptadecafluoro-1-hydroxydecane-1-sulfonic acid (CID 139597522) is 3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-heptadecafluoro-1-hydroxydecane-1-sulfonic acid.
What is the SMILES notation for 3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-heptadecafluoro-1-hydroxydecane-1-sulfonic acid?
The canonical SMILES for 3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-heptadecafluoro-1-hydroxydecane-1-sulfonic acid is O=S(=O)(O)C(O)CC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F.
What is the InChIKey of 3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-heptadecafluoro-1-hydroxydecane-1-sulfonic acid?
The InChIKey is VRJWTMNIGCNXFO-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H5F17O4S/c11-3(12,1-2(28)32(29,30)31)4(13,14)5(15,16)6(17,18)7(19,20)8(21,22)9(23,24)10(25,26)27/h2,28H,1H2,(H,29,30,31).
What are the key properties of 3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-heptadecafluoro-1-hydroxydecane-1-sulfonic acid?
3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-heptadecafluoro-1-hydroxydecane-1-sulfonic acid has a molecular weight of 544.18 g/mol, XLogP of 4.59, 9 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-heptadecafluoro-1-hydroxydecane-1-sulfonic acid is sourced from PubChem (CID 139597522), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).