1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-heptadecafluorooctane-1-sulfonate;1-hexadecylpyridin-1-ium

C29H38F17NO3S — CID 22678970

IUPAC1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-heptadecafluorooctane-1-sulfonate;1-hexadecylpyridin-1-ium
SMILESCCCCCCCCCCCCCCCC[n+]1ccccc1.O=S(=O)([O-])C(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/C21H38N.C8HF17O3S/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-16-19-22-20-17-15-18-21-22;9-1(10,3(13,14)5(17,18)7(21,22)23)2(11,12)4(15,16)6(19,20)8(24,25)29(26,27)28/h15,17-18,20-21H,2-14,16,19H2,1H3;(H,26,27,28)/q+1;/p-1
InChIKeyJCIHZCQATTZJGM-UHFFFAOYSA-M
MW803.66 g/mol
LogP10.95
Rot. Bonds22

About 1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-heptadecafluorooctane-1-sulfonate;1-hexadecylpyridin-1-ium

1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-heptadecafluorooctane-1-sulfonate;1-hexadecylpyridin-1-ium (PubChem CID 22678970) has the molecular formula C29H38F17NO3S and a molecular weight of 803.66 g/mol. Its IUPAC name is 1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-heptadecafluorooctane-1-sulfonate;1-hexadecylpyridin-1-ium.

Molecular Properties

Compound Name1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-heptadecafluorooctane-1-sulfonate;1-hexadecylpyridin-1-ium
PubChem CID22678970
Molecular FormulaC29H38F17NO3S
Molecular Weight803.66 g/mol
Exact Mass803.23
IUPAC Name1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-heptadecafluorooctane-1-sulfonate;1-hexadecylpyridin-1-ium
SMILESCCCCCCCCCCCCCCCC[n+]1ccccc1.O=S(=O)([O-])C(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/C21H38N.C8HF17O3S/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-16-19-22-20-17-15-18-21-22;9-1(10,3(13,14)5(17,18)7(21,22)23)2(11,12)4(15,16)6(19,20)8(24,25)29(26,27)28/h15,17-18,20-21H,2-14,16,19H2,1H3;(H,26,27,28)/q+1;/p-1
InChIKeyJCIHZCQATTZJGM-UHFFFAOYSA-M
XLogP10.95
TPSA61.08 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds22
Heavy Atoms51
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500803.66
LogP ≤ 510.95
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Perfluorinated_chain', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-heptadecafluorooctane-1-sulfonate;1-hexadecylpyridin-1-ium?
The IUPAC name of 1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-heptadecafluorooctane-1-sulfonate;1-hexadecylpyridin-1-ium (CID 22678970) is 1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-heptadecafluorooctane-1-sulfonate;1-hexadecylpyridin-1-ium.
What is the SMILES notation for 1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-heptadecafluorooctane-1-sulfonate;1-hexadecylpyridin-1-ium?
The canonical SMILES for 1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-heptadecafluorooctane-1-sulfonate;1-hexadecylpyridin-1-ium is CCCCCCCCCCCCCCCC[n+]1ccccc1.O=S(=O)([O-])C(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 1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-heptadecafluorooctane-1-sulfonate;1-hexadecylpyridin-1-ium?
The InChIKey is JCIHZCQATTZJGM-UHFFFAOYSA-M. The full InChI is InChI=1S/C21H38N.C8HF17O3S/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-16-19-22-20-17-15-18-21-22;9-1(10,3(13,14)5(17,18)7(21,22)23)2(11,12)4(15,16)6(19,20)8(24,25)29(26,27)28/h15,17-18,20-21H,2-14,16,19H2,1H3;(H,26,27,28)/q+1;/p-1.
What are the key properties of 1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-heptadecafluorooctane-1-sulfonate;1-hexadecylpyridin-1-ium?
1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-heptadecafluorooctane-1-sulfonate;1-hexadecylpyridin-1-ium has a molecular weight of 803.66 g/mol, XLogP of 10.95, 22 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-heptadecafluorooctane-1-sulfonate;1-hexadecylpyridin-1-ium is sourced from PubChem (CID 22678970), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).