1,1,2,2,3,3,4,4,5,5,6,6,6-tridecafluorohexane-1-sulfonate;tris(4-tert-butylphenyl)sulfanium

C36H39F13O3S2 — CID 165362336

IUPAC1,1,2,2,3,3,4,4,5,5,6,6,6-tridecafluorohexane-1-sulfonate;tris(4-tert-butylphenyl)sulfanium
SMILESCC(C)(C)c1ccc([S+](c2ccc(C(C)(C)C)cc2)c2ccc(C(C)(C)C)cc2)cc1.O=S(=O)([O-])C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F
InChIInChI=1S/C30H39S.C6HF13O3S/c1-28(2,3)22-10-16-25(17-11-22)31(26-18-12-23(13-19-26)29(4,5)6)27-20-14-24(15-21-27)30(7,8)9;7-1(8,3(11,12)5(15,16)17)2(9,10)4(13,14)6(18,19)23(20,21)22/h10-21H,1-9H3;(H,20,21,22)/q+1;/p-1
InChIKeyCYGRQLSJULUVIA-UHFFFAOYSA-M
MW830.81 g/mol
LogP11.90
Rot. Bonds8

About 1,1,2,2,3,3,4,4,5,5,6,6,6-tridecafluorohexane-1-sulfonate;tris(4-tert-butylphenyl)sulfanium

1,1,2,2,3,3,4,4,5,5,6,6,6-tridecafluorohexane-1-sulfonate;tris(4-tert-butylphenyl)sulfanium (PubChem CID 165362336) has the molecular formula C36H39F13O3S2 and a molecular weight of 830.81 g/mol. Its IUPAC name is 1,1,2,2,3,3,4,4,5,5,6,6,6-tridecafluorohexane-1-sulfonate;tris(4-tert-butylphenyl)sulfanium.

Molecular Properties

Compound Name1,1,2,2,3,3,4,4,5,5,6,6,6-tridecafluorohexane-1-sulfonate;tris(4-tert-butylphenyl)sulfanium
PubChem CID165362336
Molecular FormulaC36H39F13O3S2
Molecular Weight830.81 g/mol
Exact Mass830.21
IUPAC Name1,1,2,2,3,3,4,4,5,5,6,6,6-tridecafluorohexane-1-sulfonate;tris(4-tert-butylphenyl)sulfanium
SMILESCC(C)(C)c1ccc([S+](c2ccc(C(C)(C)C)cc2)c2ccc(C(C)(C)C)cc2)cc1.O=S(=O)([O-])C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F
InChIInChI=1S/C30H39S.C6HF13O3S/c1-28(2,3)22-10-16-25(17-11-22)31(26-18-12-23(13-19-26)29(4,5)6)27-20-14-24(15-21-27)30(7,8)9;7-1(8,3(11,12)5(15,16)17)2(9,10)4(13,14)6(18,19)23(20,21)22/h10-21H,1-9H3;(H,20,21,22)/q+1;/p-1
InChIKeyCYGRQLSJULUVIA-UHFFFAOYSA-M
XLogP11.90
TPSA57.20 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms54
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500830.81
LogP ≤ 511.90
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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 1,1,2,2,3,3,4,4,5,5,6,6,6-tridecafluorohexane-1-sulfonate;tris(4-tert-butylphenyl)sulfanium?
The IUPAC name of 1,1,2,2,3,3,4,4,5,5,6,6,6-tridecafluorohexane-1-sulfonate;tris(4-tert-butylphenyl)sulfanium (CID 165362336) is 1,1,2,2,3,3,4,4,5,5,6,6,6-tridecafluorohexane-1-sulfonate;tris(4-tert-butylphenyl)sulfanium.
What is the SMILES notation for 1,1,2,2,3,3,4,4,5,5,6,6,6-tridecafluorohexane-1-sulfonate;tris(4-tert-butylphenyl)sulfanium?
The canonical SMILES for 1,1,2,2,3,3,4,4,5,5,6,6,6-tridecafluorohexane-1-sulfonate;tris(4-tert-butylphenyl)sulfanium is CC(C)(C)c1ccc([S+](c2ccc(C(C)(C)C)cc2)c2ccc(C(C)(C)C)cc2)cc1.O=S(=O)([O-])C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F.
What is the InChIKey of 1,1,2,2,3,3,4,4,5,5,6,6,6-tridecafluorohexane-1-sulfonate;tris(4-tert-butylphenyl)sulfanium?
The InChIKey is CYGRQLSJULUVIA-UHFFFAOYSA-M. The full InChI is InChI=1S/C30H39S.C6HF13O3S/c1-28(2,3)22-10-16-25(17-11-22)31(26-18-12-23(13-19-26)29(4,5)6)27-20-14-24(15-21-27)30(7,8)9;7-1(8,3(11,12)5(15,16)17)2(9,10)4(13,14)6(18,19)23(20,21)22/h10-21H,1-9H3;(H,20,21,22)/q+1;/p-1.
What are the key properties of 1,1,2,2,3,3,4,4,5,5,6,6,6-tridecafluorohexane-1-sulfonate;tris(4-tert-butylphenyl)sulfanium?
1,1,2,2,3,3,4,4,5,5,6,6,6-tridecafluorohexane-1-sulfonate;tris(4-tert-butylphenyl)sulfanium has a molecular weight of 830.81 g/mol, XLogP of 11.90, 8 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1,1,2,2,3,3,4,4,5,5,6,6,6-tridecafluorohexane-1-sulfonate;tris(4-tert-butylphenyl)sulfanium is sourced from PubChem (CID 165362336), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).