(4-hexanoyloxy-3,5-dimethylphenyl)-diphenylsulfanium

C26H29O2S+ — CID 158522075

IUPAC(4-hexanoyloxy-3,5-dimethylphenyl)-diphenylsulfanium
SMILESCCCCCC(=O)Oc1c(C)cc([S+](c2ccccc2)c2ccccc2)cc1C
InChIInChI=1S/C26H29O2S/c1-4-5-8-17-25(27)28-26-20(2)18-24(19-21(26)3)29(22-13-9-6-10-14-22)23-15-11-7-12-16-23/h6-7,9-16,18-19H,4-5,8,17H2,1-3H3/q+1
InChIKeyGQYSDXGMTRAOJF-UHFFFAOYSA-N
MW405.58 g/mol
LogP6.88
Rot. Bonds8

About (4-hexanoyloxy-3,5-dimethylphenyl)-diphenylsulfanium

(4-hexanoyloxy-3,5-dimethylphenyl)-diphenylsulfanium (PubChem CID 158522075) has the molecular formula C26H29O2S+ and a molecular weight of 405.58 g/mol. Its IUPAC name is (4-hexanoyloxy-3,5-dimethylphenyl)-diphenylsulfanium.

Molecular Properties

Compound Name(4-hexanoyloxy-3,5-dimethylphenyl)-diphenylsulfanium
PubChem CID158522075
Molecular FormulaC26H29O2S+
Molecular Weight405.58 g/mol
Exact Mass405.19
IUPAC Name(4-hexanoyloxy-3,5-dimethylphenyl)-diphenylsulfanium
SMILESCCCCCC(=O)Oc1c(C)cc([S+](c2ccccc2)c2ccccc2)cc1C
InChIInChI=1S/C26H29O2S/c1-4-5-8-17-25(27)28-26-20(2)18-24(19-21(26)3)29(22-13-9-6-10-14-22)23-15-11-7-12-16-23/h6-7,9-16,18-19H,4-5,8,17H2,1-3H3/q+1
InChIKeyGQYSDXGMTRAOJF-UHFFFAOYSA-N
XLogP6.88
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500405.58
LogP ≤ 56.88
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

[4-(4-ethoxy-4-oxobutanoyl)oxy-3,5-dimethylphenyl]-diphenylsulfanium
CID 59435129
(2,3-dimethyl-10-nonanoyloxyanthracen-9-yl) nonanoate
CID 135239615
[3,5-dimethyl-4-(3-methylbut-2-enoyloxy)phenyl]-diphenylsulfanium
CID 171591123
phenyl dopentacontanoate
CID 139682818
phenyl hexapentacontanoate
CID 139682998
phenyl hexacosanoate
CID 23321598
phenyl tridecanoate
CID 54389784
phenyl triacontanoate
CID 54018873
(3-methyl-10-octanoyloxyanthracen-9-yl) octanoate
CID 135239614
bis[3,5-dimethyl-4-[(2-methylpropan-2-yl)oxycarbonyloxy]phenyl]-phenylsulfanium
CID 164717689
(2-heptanoyloxy-3-methylphenyl) heptanoate
CID 90024069
(2,6-dihydroxyphenyl) octadecanoate
CID 67788955

Frequently Asked Questions

What is the IUPAC name of (4-hexanoyloxy-3,5-dimethylphenyl)-diphenylsulfanium?
The IUPAC name of (4-hexanoyloxy-3,5-dimethylphenyl)-diphenylsulfanium (CID 158522075) is (4-hexanoyloxy-3,5-dimethylphenyl)-diphenylsulfanium.
What is the SMILES notation for (4-hexanoyloxy-3,5-dimethylphenyl)-diphenylsulfanium?
The canonical SMILES for (4-hexanoyloxy-3,5-dimethylphenyl)-diphenylsulfanium is CCCCCC(=O)Oc1c(C)cc([S+](c2ccccc2)c2ccccc2)cc1C.
What is the InChIKey of (4-hexanoyloxy-3,5-dimethylphenyl)-diphenylsulfanium?
The InChIKey is GQYSDXGMTRAOJF-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H29O2S/c1-4-5-8-17-25(27)28-26-20(2)18-24(19-21(26)3)29(22-13-9-6-10-14-22)23-15-11-7-12-16-23/h6-7,9-16,18-19H,4-5,8,17H2,1-3H3/q+1.
What are the key properties of (4-hexanoyloxy-3,5-dimethylphenyl)-diphenylsulfanium?
(4-hexanoyloxy-3,5-dimethylphenyl)-diphenylsulfanium has a molecular weight of 405.58 g/mol, XLogP of 6.88, 8 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (4-hexanoyloxy-3,5-dimethylphenyl)-diphenylsulfanium is sourced from PubChem (CID 158522075), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).