[tris(4-tert-butylphenyl)-λ4-sulfanyl] 1,2,2,3,3,4,4,5,5,6,6-undecafluorocyclohexane-1-carboxylate

C37H39F11O2S — CID 87756279

IUPAC[tris(4-tert-butylphenyl)-λ4-sulfanyl] 1,2,2,3,3,4,4,5,5,6,6-undecafluorocyclohexane-1-carboxylate
SMILESCC(C)(C)c1ccc(S(OC(=O)C2(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C2(F)F)(c2ccc(C(C)(C)C)cc2)c2ccc(C(C)(C)C)cc2)cc1
InChIInChI=1S/C37H39F11O2S/c1-29(2,3)22-10-16-25(17-11-22)51(26-18-12-23(13-19-26)30(4,5)6,27-20-14-24(15-21-27)31(7,8)9)50-28(49)32(38)33(39,40)35(43,44)37(47,48)36(45,46)34(32,41)42/h10-21H,1-9H3
InChIKeyXXAITLPFFMIJHR-UHFFFAOYSA-N
MW756.76 g/mol
LogP12.22
Rot. Bonds5

About [tris(4-tert-butylphenyl)-λ4-sulfanyl] 1,2,2,3,3,4,4,5,5,6,6-undecafluorocyclohexane-1-carboxylate

[tris(4-tert-butylphenyl)-λ4-sulfanyl] 1,2,2,3,3,4,4,5,5,6,6-undecafluorocyclohexane-1-carboxylate (PubChem CID 87756279) has the molecular formula C37H39F11O2S and a molecular weight of 756.76 g/mol. Its IUPAC name is [tris(4-tert-butylphenyl)-λ4-sulfanyl] 1,2,2,3,3,4,4,5,5,6,6-undecafluorocyclohexane-1-carboxylate.

Molecular Properties

Compound Name[tris(4-tert-butylphenyl)-λ4-sulfanyl] 1,2,2,3,3,4,4,5,5,6,6-undecafluorocyclohexane-1-carboxylate
PubChem CID87756279
Molecular FormulaC37H39F11O2S
Molecular Weight756.76 g/mol
Exact Mass756.25
IUPAC Name[tris(4-tert-butylphenyl)-λ4-sulfanyl] 1,2,2,3,3,4,4,5,5,6,6-undecafluorocyclohexane-1-carboxylate
SMILESCC(C)(C)c1ccc(S(OC(=O)C2(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C2(F)F)(c2ccc(C(C)(C)C)cc2)c2ccc(C(C)(C)C)cc2)cc1
InChIInChI=1S/C37H39F11O2S/c1-29(2,3)22-10-16-25(17-11-22)51(26-18-12-23(13-19-26)30(4,5)6,27-20-14-24(15-21-27)31(7,8)9)50-28(49)32(38)33(39,40)35(43,44)37(47,48)36(45,46)34(32,41)42/h10-21H,1-9H3
InChIKeyXXAITLPFFMIJHR-UHFFFAOYSA-N
XLogP12.22
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms51
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500756.76
LogP ≤ 512.22
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [tris(4-tert-butylphenyl)-λ4-sulfanyl] 1,2,2,3,3,4,4,5,5,6,6-undecafluorocyclohexane-1-carboxylate?
The IUPAC name of [tris(4-tert-butylphenyl)-λ4-sulfanyl] 1,2,2,3,3,4,4,5,5,6,6-undecafluorocyclohexane-1-carboxylate (CID 87756279) is [tris(4-tert-butylphenyl)-λ4-sulfanyl] 1,2,2,3,3,4,4,5,5,6,6-undecafluorocyclohexane-1-carboxylate.
What is the SMILES notation for [tris(4-tert-butylphenyl)-λ4-sulfanyl] 1,2,2,3,3,4,4,5,5,6,6-undecafluorocyclohexane-1-carboxylate?
The canonical SMILES for [tris(4-tert-butylphenyl)-λ4-sulfanyl] 1,2,2,3,3,4,4,5,5,6,6-undecafluorocyclohexane-1-carboxylate is CC(C)(C)c1ccc(S(OC(=O)C2(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C2(F)F)(c2ccc(C(C)(C)C)cc2)c2ccc(C(C)(C)C)cc2)cc1.
What is the InChIKey of [tris(4-tert-butylphenyl)-λ4-sulfanyl] 1,2,2,3,3,4,4,5,5,6,6-undecafluorocyclohexane-1-carboxylate?
The InChIKey is XXAITLPFFMIJHR-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H39F11O2S/c1-29(2,3)22-10-16-25(17-11-22)51(26-18-12-23(13-19-26)30(4,5)6,27-20-14-24(15-21-27)31(7,8)9)50-28(49)32(38)33(39,40)35(43,44)37(47,48)36(45,46)34(32,41)42/h10-21H,1-9H3.
What are the key properties of [tris(4-tert-butylphenyl)-λ4-sulfanyl] 1,2,2,3,3,4,4,5,5,6,6-undecafluorocyclohexane-1-carboxylate?
[tris(4-tert-butylphenyl)-λ4-sulfanyl] 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 12.22, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [tris(4-tert-butylphenyl)-λ4-sulfanyl] 1,2,2,3,3,4,4,5,5,6,6-undecafluorocyclohexane-1-carboxylate is sourced from PubChem (CID 87756279), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).