1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate;tris[4-(dimethylamino)phenyl]sulfanium

C28H30F9N3O3S2 — CID 21458937

IUPAC1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate;tris[4-(dimethylamino)phenyl]sulfanium
SMILESCN(C)c1ccc([S+](c2ccc(N(C)C)cc2)c2ccc(N(C)C)cc2)cc1.O=S(=O)([O-])C(F)(F)C(F)(F)C(F)(F)C(F)(F)F
InChIInChI=1S/C24H30N3S.C4HF9O3S/c1-25(2)19-7-13-22(14-8-19)28(23-15-9-20(10-16-23)26(3)4)24-17-11-21(12-18-24)27(5)6;5-1(6,3(9,10)11)2(7,8)4(12,13)17(14,15)16/h7-18H,1-6H3;(H,14,15,16)/q+1;/p-1
InChIKeyZNYZHQCAAWVHNA-UHFFFAOYSA-M
MW691.68 g/mol
LogP6.94
Rot. Bonds9

About 1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate;tris[4-(dimethylamino)phenyl]sulfanium

1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate;tris[4-(dimethylamino)phenyl]sulfanium (PubChem CID 21458937) has the molecular formula C28H30F9N3O3S2 and a molecular weight of 691.68 g/mol. Its IUPAC name is 1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate;tris[4-(dimethylamino)phenyl]sulfanium.

Molecular Properties

Compound Name1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate;tris[4-(dimethylamino)phenyl]sulfanium
PubChem CID21458937
Molecular FormulaC28H30F9N3O3S2
Molecular Weight691.68 g/mol
Exact Mass691.16
IUPAC Name1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate;tris[4-(dimethylamino)phenyl]sulfanium
SMILESCN(C)c1ccc([S+](c2ccc(N(C)C)cc2)c2ccc(N(C)C)cc2)cc1.O=S(=O)([O-])C(F)(F)C(F)(F)C(F)(F)C(F)(F)F
InChIInChI=1S/C24H30N3S.C4HF9O3S/c1-25(2)19-7-13-22(14-8-19)28(23-15-9-20(10-16-23)26(3)4)24-17-11-21(12-18-24)27(5)6;5-1(6,3(9,10)11)2(7,8)4(12,13)17(14,15)16/h7-18H,1-6H3;(H,14,15,16)/q+1;/p-1
InChIKeyZNYZHQCAAWVHNA-UHFFFAOYSA-M
XLogP6.94
TPSA66.92 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500691.68
LogP ≤ 56.94
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'charged_oxygen_or_sulfur_atoms', '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 1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate;tris[4-(dimethylamino)phenyl]sulfanium?
The IUPAC name of 1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate;tris[4-(dimethylamino)phenyl]sulfanium (CID 21458937) is 1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate;tris[4-(dimethylamino)phenyl]sulfanium.
What is the SMILES notation for 1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate;tris[4-(dimethylamino)phenyl]sulfanium?
The canonical SMILES for 1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate;tris[4-(dimethylamino)phenyl]sulfanium is CN(C)c1ccc([S+](c2ccc(N(C)C)cc2)c2ccc(N(C)C)cc2)cc1.O=S(=O)([O-])C(F)(F)C(F)(F)C(F)(F)C(F)(F)F.
What is the InChIKey of 1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate;tris[4-(dimethylamino)phenyl]sulfanium?
The InChIKey is ZNYZHQCAAWVHNA-UHFFFAOYSA-M. The full InChI is InChI=1S/C24H30N3S.C4HF9O3S/c1-25(2)19-7-13-22(14-8-19)28(23-15-9-20(10-16-23)26(3)4)24-17-11-21(12-18-24)27(5)6;5-1(6,3(9,10)11)2(7,8)4(12,13)17(14,15)16/h7-18H,1-6H3;(H,14,15,16)/q+1;/p-1.
What are the key properties of 1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate;tris[4-(dimethylamino)phenyl]sulfanium?
1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate;tris[4-(dimethylamino)phenyl]sulfanium has a molecular weight of 691.68 g/mol, XLogP of 6.94, 9 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate;tris[4-(dimethylamino)phenyl]sulfanium is sourced from PubChem (CID 21458937), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).