tris(4-tert-butylphenyl)sulfanium;1,2,2,3,3,4,4,5,5,6,6-undecafluorocyclohexane-1-carboxylate

C37H39F11O2S — CID 87756277

IUPACtris(4-tert-butylphenyl)sulfanium;1,2,2,3,3,4,4,5,5,6,6-undecafluorocyclohexane-1-carboxylate
SMILESCC(C)(C)c1ccc([S+](c2ccc(C(C)(C)C)cc2)c2ccc(C(C)(C)C)cc2)cc1.O=C([O-])C1(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C1(F)F
InChIInChI=1S/C30H39S.C7HF11O2/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;8-2(1(19)20)3(9,10)5(13,14)7(17,18)6(15,16)4(2,11)12/h10-21H,1-9H3;(H,19,20)/q+1;/p-1
InChIKeyXPXFDSCJLYKKNG-UHFFFAOYSA-M
MW756.76 g/mol
LogP10.31
Rot. Bonds4

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

tris(4-tert-butylphenyl)sulfanium;1,2,2,3,3,4,4,5,5,6,6-undecafluorocyclohexane-1-carboxylate (PubChem CID 87756277) has the molecular formula C37H39F11O2S and a molecular weight of 756.76 g/mol. Its IUPAC name is tris(4-tert-butylphenyl)sulfanium;1,2,2,3,3,4,4,5,5,6,6-undecafluorocyclohexane-1-carboxylate.

Molecular Properties

Compound Nametris(4-tert-butylphenyl)sulfanium;1,2,2,3,3,4,4,5,5,6,6-undecafluorocyclohexane-1-carboxylate
PubChem CID87756277
Molecular FormulaC37H39F11O2S
Molecular Weight756.76 g/mol
Exact Mass756.25
IUPAC Nametris(4-tert-butylphenyl)sulfanium;1,2,2,3,3,4,4,5,5,6,6-undecafluorocyclohexane-1-carboxylate
SMILESCC(C)(C)c1ccc([S+](c2ccc(C(C)(C)C)cc2)c2ccc(C(C)(C)C)cc2)cc1.O=C([O-])C1(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C1(F)F
InChIInChI=1S/C30H39S.C7HF11O2/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;8-2(1(19)20)3(9,10)5(13,14)7(17,18)6(15,16)4(2,11)12/h10-21H,1-9H3;(H,19,20)/q+1;/p-1
InChIKeyXPXFDSCJLYKKNG-UHFFFAOYSA-M
XLogP10.31
TPSA40.13 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms51
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500756.76
LogP ≤ 510.31
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'charged_oxygen_or_sulfur_atoms', 'substructure': 'N/A'}, {'alert_name': 'Perfluorinated_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of tris(4-tert-butylphenyl)sulfanium;1,2,2,3,3,4,4,5,5,6,6-undecafluorocyclohexane-1-carboxylate?
The IUPAC name of tris(4-tert-butylphenyl)sulfanium;1,2,2,3,3,4,4,5,5,6,6-undecafluorocyclohexane-1-carboxylate (CID 87756277) is tris(4-tert-butylphenyl)sulfanium;1,2,2,3,3,4,4,5,5,6,6-undecafluorocyclohexane-1-carboxylate.
What is the SMILES notation for tris(4-tert-butylphenyl)sulfanium;1,2,2,3,3,4,4,5,5,6,6-undecafluorocyclohexane-1-carboxylate?
The canonical SMILES for tris(4-tert-butylphenyl)sulfanium;1,2,2,3,3,4,4,5,5,6,6-undecafluorocyclohexane-1-carboxylate is CC(C)(C)c1ccc([S+](c2ccc(C(C)(C)C)cc2)c2ccc(C(C)(C)C)cc2)cc1.O=C([O-])C1(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C1(F)F.
What is the InChIKey of tris(4-tert-butylphenyl)sulfanium;1,2,2,3,3,4,4,5,5,6,6-undecafluorocyclohexane-1-carboxylate?
The InChIKey is XPXFDSCJLYKKNG-UHFFFAOYSA-M. The full InChI is InChI=1S/C30H39S.C7HF11O2/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;8-2(1(19)20)3(9,10)5(13,14)7(17,18)6(15,16)4(2,11)12/h10-21H,1-9H3;(H,19,20)/q+1;/p-1.
What are the key properties of tris(4-tert-butylphenyl)sulfanium;1,2,2,3,3,4,4,5,5,6,6-undecafluorocyclohexane-1-carboxylate?
tris(4-tert-butylphenyl)sulfanium;1,2,2,3,3,4,4,5,5,6,6-undecafluorocyclohexane-1-carboxylate has a molecular weight of 756.76 g/mol, XLogP of 10.31, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for tris(4-tert-butylphenyl)sulfanium;1,2,2,3,3,4,4,5,5,6,6-undecafluorocyclohexane-1-carboxylate is sourced from PubChem (CID 87756277), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).