1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-heptadecafluorooctane-1-sulfonic acid;octadecan-1-amine

C26H40F17NO3S — CID 14596326

IUPAC1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-heptadecafluorooctane-1-sulfonic acid;octadecan-1-amine
SMILESCCCCCCCCCCCCCCCCCCN.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/C18H39N.C8HF17O3S/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19;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/h2-19H2,1H3;(H,26,27,28)
InChIKeyRMZVUSKSBLGDPW-UHFFFAOYSA-N
MW769.64 g/mol
LogP11.05
Rot. Bonds23

About 1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-heptadecafluorooctane-1-sulfonic acid;octadecan-1-amine

1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-heptadecafluorooctane-1-sulfonic acid;octadecan-1-amine (PubChem CID 14596326) has the molecular formula C26H40F17NO3S and a molecular weight of 769.64 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-sulfonic acid;octadecan-1-amine.

Molecular Properties

Compound Name1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-heptadecafluorooctane-1-sulfonic acid;octadecan-1-amine
PubChem CID14596326
Molecular FormulaC26H40F17NO3S
Molecular Weight769.64 g/mol
Exact Mass769.25
IUPAC Name1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-heptadecafluorooctane-1-sulfonic acid;octadecan-1-amine
SMILESCCCCCCCCCCCCCCCCCCN.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/C18H39N.C8HF17O3S/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19;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/h2-19H2,1H3;(H,26,27,28)
InChIKeyRMZVUSKSBLGDPW-UHFFFAOYSA-N
XLogP11.05
TPSA80.39 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds23
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500769.64
LogP ≤ 511.05
H-Bond Donors ≤ 52
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': '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-sulfonic acid;octadecan-1-amine?
The IUPAC name of 1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-heptadecafluorooctane-1-sulfonic acid;octadecan-1-amine (CID 14596326) is 1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-heptadecafluorooctane-1-sulfonic acid;octadecan-1-amine.
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-sulfonic acid;octadecan-1-amine?
The canonical SMILES for 1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-heptadecafluorooctane-1-sulfonic acid;octadecan-1-amine is CCCCCCCCCCCCCCCCCCN.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-sulfonic acid;octadecan-1-amine?
The InChIKey is RMZVUSKSBLGDPW-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H39N.C8HF17O3S/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19;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/h2-19H2,1H3;(H,26,27,28).
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-sulfonic acid;octadecan-1-amine?
1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-heptadecafluorooctane-1-sulfonic acid;octadecan-1-amine has a molecular weight of 769.64 g/mol, XLogP of 11.05, 23 rotatable bonds, 2 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-sulfonic acid;octadecan-1-amine is sourced from PubChem (CID 14596326), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).