[4-(4-ethoxy-4-oxobutanoyl)oxy-3,5-dimethylphenyl]-diphenylsulfanium

C26H27O4S+ — CID 59435129

IUPAC[4-(4-ethoxy-4-oxobutanoyl)oxy-3,5-dimethylphenyl]-diphenylsulfanium
SMILESCCOC(=O)CCC(=O)Oc1c(C)cc([S+](c2ccccc2)c2ccccc2)cc1C
InChIInChI=1S/C26H27O4S/c1-4-29-24(27)15-16-25(28)30-26-19(2)17-23(18-20(26)3)31(21-11-7-5-8-12-21)22-13-9-6-10-14-22/h5-14,17-18H,4,15-16H2,1-3H3/q+1
InChIKeyKSIUBASDFUVCOW-UHFFFAOYSA-N
MW435.57 g/mol
LogP5.65
Rot. Bonds8

About [4-(4-ethoxy-4-oxobutanoyl)oxy-3,5-dimethylphenyl]-diphenylsulfanium

[4-(4-ethoxy-4-oxobutanoyl)oxy-3,5-dimethylphenyl]-diphenylsulfanium (PubChem CID 59435129) has the molecular formula C26H27O4S+ and a molecular weight of 435.57 g/mol. Its IUPAC name is [4-(4-ethoxy-4-oxobutanoyl)oxy-3,5-dimethylphenyl]-diphenylsulfanium.

Molecular Properties

Compound Name[4-(4-ethoxy-4-oxobutanoyl)oxy-3,5-dimethylphenyl]-diphenylsulfanium
PubChem CID59435129
Molecular FormulaC26H27O4S+
Molecular Weight435.57 g/mol
Exact Mass435.16
IUPAC Name[4-(4-ethoxy-4-oxobutanoyl)oxy-3,5-dimethylphenyl]-diphenylsulfanium
SMILESCCOC(=O)CCC(=O)Oc1c(C)cc([S+](c2ccccc2)c2ccccc2)cc1C
InChIInChI=1S/C26H27O4S/c1-4-29-24(27)15-16-25(28)30-26-19(2)17-23(18-20(26)3)31(21-11-7-5-8-12-21)22-13-9-6-10-14-22/h5-14,17-18H,4,15-16H2,1-3H3/q+1
InChIKeyKSIUBASDFUVCOW-UHFFFAOYSA-N
XLogP5.65
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500435.57
LogP ≤ 55.65
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(4-hexanoyloxy-3,5-dimethylphenyl)-diphenylsulfanium
CID 158522075
[3,5-dimethyl-4-(3-methylbut-2-enoyloxy)phenyl]-diphenylsulfanium
CID 171591123
bis[3,5-dimethyl-4-[(2-methylpropan-2-yl)oxycarbonyloxy]phenyl]-phenylsulfanium
CID 164717689
[4-[2-(3-ethylpentan-3-yloxy)-2-oxoethoxy]-3,5-dimethylphenyl]-diphenylsulfanium
CID 58481029
1-O-ethyl 4-O-(3-methylphenyl) butanedioate
CID 91702415
ethyl butanoate;phthalic acid
CID 175043682
4-[4-(3-carboxypropanoyloxy)-3-methylnaphthalen-1-yl]oxy-4-oxobutanoic acid
CID 131751495
benzene;4-ethoxy-4-oxobutanoic acid
CID 67333370
(4-butanoyloxy-3,5-dimethylphenyl) butanoate
CID 54238808
[4-[2-(4-fluorophenyl)propan-2-yloxycarbonyloxy]-3,5-dimethylphenyl]-diphenylsulfanium
CID 169017415
ethyl 4-(2-methylphenyl)-4-oxobutanoate
CID 24727317
[4-(2,2-dimethylbutanoyloxy)-3,5-dimethylphenyl]-diphenylsulfanium;[4-(2,2-dimethylbutanoyloxy)phenyl]-diphenylsulfanium;[3,5-dimethyl-4-(2-methylbutanoyloxy)phenyl]-diphenylsulfanium;methane;[4-(2-methylbutanoyloxy)phenyl]-diphenylsulfanium
CID 159175649

Frequently Asked Questions

What is the IUPAC name of [4-(4-ethoxy-4-oxobutanoyl)oxy-3,5-dimethylphenyl]-diphenylsulfanium?
The IUPAC name of [4-(4-ethoxy-4-oxobutanoyl)oxy-3,5-dimethylphenyl]-diphenylsulfanium (CID 59435129) is [4-(4-ethoxy-4-oxobutanoyl)oxy-3,5-dimethylphenyl]-diphenylsulfanium.
What is the SMILES notation for [4-(4-ethoxy-4-oxobutanoyl)oxy-3,5-dimethylphenyl]-diphenylsulfanium?
The canonical SMILES for [4-(4-ethoxy-4-oxobutanoyl)oxy-3,5-dimethylphenyl]-diphenylsulfanium is CCOC(=O)CCC(=O)Oc1c(C)cc([S+](c2ccccc2)c2ccccc2)cc1C.
What is the InChIKey of [4-(4-ethoxy-4-oxobutanoyl)oxy-3,5-dimethylphenyl]-diphenylsulfanium?
The InChIKey is KSIUBASDFUVCOW-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H27O4S/c1-4-29-24(27)15-16-25(28)30-26-19(2)17-23(18-20(26)3)31(21-11-7-5-8-12-21)22-13-9-6-10-14-22/h5-14,17-18H,4,15-16H2,1-3H3/q+1.
What are the key properties of [4-(4-ethoxy-4-oxobutanoyl)oxy-3,5-dimethylphenyl]-diphenylsulfanium?
[4-(4-ethoxy-4-oxobutanoyl)oxy-3,5-dimethylphenyl]-diphenylsulfanium has a molecular weight of 435.57 g/mol, XLogP of 5.65, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(4-ethoxy-4-oxobutanoyl)oxy-3,5-dimethylphenyl]-diphenylsulfanium is sourced from PubChem (CID 59435129), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).