[4-[2-(2,2-dimethylbutanoyloxy)ethoxy]-3,5-dimethylphenyl]-diphenylsulfanium;[4-[2-(2,2-dimethylbutanoyloxy)ethoxy]phenyl]-diphenylsulfanium;[4-[2-(2-methylbutanoyloxy)ethoxy]phenyl]-diphenylsulfanium

C79H89O9S3+3 — CID 161404527

IUPAC[4-[2-(2,2-dimethylbutanoyloxy)ethoxy]-3,5-dimethylphenyl]-diphenylsulfanium;[4-[2-(2,2-dimethylbutanoyloxy)ethoxy]phenyl]-diphenylsulfanium;[4-[2-(2-methylbutanoyloxy)ethoxy]phenyl]-diphenylsulfanium
SMILESCCC(C)(C)C(=O)OCCOc1c(C)cc([S+](c2ccccc2)c2ccccc2)cc1C.CCC(C)(C)C(=O)OCCOc1ccc([S+](c2ccccc2)c2ccccc2)cc1.CCC(C)C(=O)OCCOc1ccc([S+](c2ccccc2)c2ccccc2)cc1
InChIInChI=1S/C28H33O3S.C26H29O3S.C25H27O3S/c1-6-28(4,5)27(29)31-18-17-30-26-21(2)19-25(20-22(26)3)32(23-13-9-7-10-14-23)24-15-11-8-12-16-24;1-4-26(2,3)25(27)29-20-19-28-21-15-17-24(18-16-21)30(22-11-7-5-8-12-22)23-13-9-6-10-14-23;1-3-20(2)25(26)28-19-18-27-21-14-16-24(17-15-21)29(22-10-6-4-7-11-22)23-12-8-5-9-13-23/h7-16,19-20H,6,17-18H2,1-5H3;5-18H,4,19-20H2,1-3H3;4-17,20H,3,18-19H2,1-2H3/q3*+1
InChIKeyVUQYNWSOHXFLMI-UHFFFAOYSA-N
MW1278.77 g/mol
LogP18.65
Rot. Bonds27

About [4-[2-(2,2-dimethylbutanoyloxy)ethoxy]-3,5-dimethylphenyl]-diphenylsulfanium;[4-[2-(2,2-dimethylbutanoyloxy)ethoxy]phenyl]-diphenylsulfanium;[4-[2-(2-methylbutanoyloxy)ethoxy]phenyl]-diphenylsulfanium

[4-[2-(2,2-dimethylbutanoyloxy)ethoxy]-3,5-dimethylphenyl]-diphenylsulfanium;[4-[2-(2,2-dimethylbutanoyloxy)ethoxy]phenyl]-diphenylsulfanium;[4-[2-(2-methylbutanoyloxy)ethoxy]phenyl]-diphenylsulfanium (PubChem CID 161404527) has the molecular formula C79H89O9S3+3 and a molecular weight of 1278.77 g/mol. Its IUPAC name is [4-[2-(2,2-dimethylbutanoyloxy)ethoxy]-3,5-dimethylphenyl]-diphenylsulfanium;[4-[2-(2,2-dimethylbutanoyloxy)ethoxy]phenyl]-diphenylsulfanium;[4-[2-(2-methylbutanoyloxy)ethoxy]phenyl]-diphenylsulfanium.

Molecular Properties

Compound Name[4-[2-(2,2-dimethylbutanoyloxy)ethoxy]-3,5-dimethylphenyl]-diphenylsulfanium;[4-[2-(2,2-dimethylbutanoyloxy)ethoxy]phenyl]-diphenylsulfanium;[4-[2-(2-methylbutanoyloxy)ethoxy]phenyl]-diphenylsulfanium
PubChem CID161404527
Molecular FormulaC79H89O9S3+3
Molecular Weight1278.77 g/mol
Exact Mass1277.57
IUPAC Name[4-[2-(2,2-dimethylbutanoyloxy)ethoxy]-3,5-dimethylphenyl]-diphenylsulfanium;[4-[2-(2,2-dimethylbutanoyloxy)ethoxy]phenyl]-diphenylsulfanium;[4-[2-(2-methylbutanoyloxy)ethoxy]phenyl]-diphenylsulfanium
SMILESCCC(C)(C)C(=O)OCCOc1c(C)cc([S+](c2ccccc2)c2ccccc2)cc1C.CCC(C)(C)C(=O)OCCOc1ccc([S+](c2ccccc2)c2ccccc2)cc1.CCC(C)C(=O)OCCOc1ccc([S+](c2ccccc2)c2ccccc2)cc1
InChIInChI=1S/C28H33O3S.C26H29O3S.C25H27O3S/c1-6-28(4,5)27(29)31-18-17-30-26-21(2)19-25(20-22(26)3)32(23-13-9-7-10-14-23)24-15-11-8-12-16-24;1-4-26(2,3)25(27)29-20-19-28-21-15-17-24(18-16-21)30(22-11-7-5-8-12-22)23-13-9-6-10-14-23;1-3-20(2)25(26)28-19-18-27-21-14-16-24(17-15-21)29(22-10-6-4-7-11-22)23-12-8-5-9-13-23/h7-16,19-20H,6,17-18H2,1-5H3;5-18H,4,19-20H2,1-3H3;4-17,20H,3,18-19H2,1-2H3/q3*+1
InChIKeyVUQYNWSOHXFLMI-UHFFFAOYSA-N
XLogP18.65
TPSA106.59 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds27
Heavy Atoms91
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001278.77
LogP ≤ 518.65
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'charged_oxygen_or_sulfur_atoms', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [4-[2-(2,2-dimethylbutanoyloxy)ethoxy]-3,5-dimethylphenyl]-diphenylsulfanium;[4-[2-(2,2-dimethylbutanoyloxy)ethoxy]phenyl]-diphenylsulfanium;[4-[2-(2-methylbutanoyloxy)ethoxy]phenyl]-diphenylsulfanium?
The IUPAC name of [4-[2-(2,2-dimethylbutanoyloxy)ethoxy]-3,5-dimethylphenyl]-diphenylsulfanium;[4-[2-(2,2-dimethylbutanoyloxy)ethoxy]phenyl]-diphenylsulfanium;[4-[2-(2-methylbutanoyloxy)ethoxy]phenyl]-diphenylsulfanium (CID 161404527) is [4-[2-(2,2-dimethylbutanoyloxy)ethoxy]-3,5-dimethylphenyl]-diphenylsulfanium;[4-[2-(2,2-dimethylbutanoyloxy)ethoxy]phenyl]-diphenylsulfanium;[4-[2-(2-methylbutanoyloxy)ethoxy]phenyl]-diphenylsulfanium.
What is the SMILES notation for [4-[2-(2,2-dimethylbutanoyloxy)ethoxy]-3,5-dimethylphenyl]-diphenylsulfanium;[4-[2-(2,2-dimethylbutanoyloxy)ethoxy]phenyl]-diphenylsulfanium;[4-[2-(2-methylbutanoyloxy)ethoxy]phenyl]-diphenylsulfanium?
The canonical SMILES for [4-[2-(2,2-dimethylbutanoyloxy)ethoxy]-3,5-dimethylphenyl]-diphenylsulfanium;[4-[2-(2,2-dimethylbutanoyloxy)ethoxy]phenyl]-diphenylsulfanium;[4-[2-(2-methylbutanoyloxy)ethoxy]phenyl]-diphenylsulfanium is CCC(C)(C)C(=O)OCCOc1c(C)cc([S+](c2ccccc2)c2ccccc2)cc1C.CCC(C)(C)C(=O)OCCOc1ccc([S+](c2ccccc2)c2ccccc2)cc1.CCC(C)C(=O)OCCOc1ccc([S+](c2ccccc2)c2ccccc2)cc1.
What is the InChIKey of [4-[2-(2,2-dimethylbutanoyloxy)ethoxy]-3,5-dimethylphenyl]-diphenylsulfanium;[4-[2-(2,2-dimethylbutanoyloxy)ethoxy]phenyl]-diphenylsulfanium;[4-[2-(2-methylbutanoyloxy)ethoxy]phenyl]-diphenylsulfanium?
The InChIKey is VUQYNWSOHXFLMI-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H33O3S.C26H29O3S.C25H27O3S/c1-6-28(4,5)27(29)31-18-17-30-26-21(2)19-25(20-22(26)3)32(23-13-9-7-10-14-23)24-15-11-8-12-16-24;1-4-26(2,3)25(27)29-20-19-28-21-15-17-24(18-16-21)30(22-11-7-5-8-12-22)23-13-9-6-10-14-23;1-3-20(2)25(26)28-19-18-27-21-14-16-24(17-15-21)29(22-10-6-4-7-11-22)23-12-8-5-9-13-23/h7-16,19-20H,6,17-18H2,1-5H3;5-18H,4,19-20H2,1-3H3;4-17,20H,3,18-19H2,1-2H3/q3*+1.
What are the key properties of [4-[2-(2,2-dimethylbutanoyloxy)ethoxy]-3,5-dimethylphenyl]-diphenylsulfanium;[4-[2-(2,2-dimethylbutanoyloxy)ethoxy]phenyl]-diphenylsulfanium;[4-[2-(2-methylbutanoyloxy)ethoxy]phenyl]-diphenylsulfanium?
[4-[2-(2,2-dimethylbutanoyloxy)ethoxy]-3,5-dimethylphenyl]-diphenylsulfanium;[4-[2-(2,2-dimethylbutanoyloxy)ethoxy]phenyl]-diphenylsulfanium;[4-[2-(2-methylbutanoyloxy)ethoxy]phenyl]-diphenylsulfanium has a molecular weight of 1278.77 g/mol, XLogP of 18.65, 27 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[2-(2,2-dimethylbutanoyloxy)ethoxy]-3,5-dimethylphenyl]-diphenylsulfanium;[4-[2-(2,2-dimethylbutanoyloxy)ethoxy]phenyl]-diphenylsulfanium;[4-[2-(2-methylbutanoyloxy)ethoxy]phenyl]-diphenylsulfanium is sourced from PubChem (CID 161404527), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).