(2-ethoxycarbonylphenyl)-octadecyl-propylsulfanium

C30H53O2S+ — CID 4581100

IUPAC(2-ethoxycarbonylphenyl)-octadecyl-propylsulfanium
SMILESCCCCCCCCCCCCCCCCCC[S+](CCC)c1ccccc1C(=O)OCC
InChIInChI=1S/C30H53O2S/c1-4-7-8-9-10-11-12-13-14-15-16-17-18-19-20-23-27-33(26-5-2)29-25-22-21-24-28(29)30(31)32-6-3/h21-22,24-25H,4-20,23,26-27H2,1-3H3/q+1
InChIKeyVZXULFIUJKSVJY-UHFFFAOYSA-N
MW477.82 g/mol
LogP9.51
Rot. Bonds22

About (2-ethoxycarbonylphenyl)-octadecyl-propylsulfanium

(2-ethoxycarbonylphenyl)-octadecyl-propylsulfanium (PubChem CID 4581100) has the molecular formula C30H53O2S+ and a molecular weight of 477.82 g/mol. Its IUPAC name is (2-ethoxycarbonylphenyl)-octadecyl-propylsulfanium.

Molecular Properties

Compound Name(2-ethoxycarbonylphenyl)-octadecyl-propylsulfanium
PubChem CID4581100
Molecular FormulaC30H53O2S+
Molecular Weight477.82 g/mol
Exact Mass477.38
IUPAC Name(2-ethoxycarbonylphenyl)-octadecyl-propylsulfanium
SMILESCCCCCCCCCCCCCCCCCC[S+](CCC)c1ccccc1C(=O)OCC
InChIInChI=1S/C30H53O2S/c1-4-7-8-9-10-11-12-13-14-15-16-17-18-19-20-23-27-33(26-5-2)29-25-22-21-24-28(29)30(31)32-6-3/h21-22,24-25H,4-20,23,26-27H2,1-3H3/q+1
InChIKeyVZXULFIUJKSVJY-UHFFFAOYSA-N
XLogP9.51
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds22
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500477.82
LogP ≤ 59.51
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'}

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Frequently Asked Questions

What is the IUPAC name of (2-ethoxycarbonylphenyl)-octadecyl-propylsulfanium?
The IUPAC name of (2-ethoxycarbonylphenyl)-octadecyl-propylsulfanium (CID 4581100) is (2-ethoxycarbonylphenyl)-octadecyl-propylsulfanium.
What is the SMILES notation for (2-ethoxycarbonylphenyl)-octadecyl-propylsulfanium?
The canonical SMILES for (2-ethoxycarbonylphenyl)-octadecyl-propylsulfanium is CCCCCCCCCCCCCCCCCC[S+](CCC)c1ccccc1C(=O)OCC.
What is the InChIKey of (2-ethoxycarbonylphenyl)-octadecyl-propylsulfanium?
The InChIKey is VZXULFIUJKSVJY-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H53O2S/c1-4-7-8-9-10-11-12-13-14-15-16-17-18-19-20-23-27-33(26-5-2)29-25-22-21-24-28(29)30(31)32-6-3/h21-22,24-25H,4-20,23,26-27H2,1-3H3/q+1.
What are the key properties of (2-ethoxycarbonylphenyl)-octadecyl-propylsulfanium?
(2-ethoxycarbonylphenyl)-octadecyl-propylsulfanium has a molecular weight of 477.82 g/mol, XLogP of 9.51, 22 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2-ethoxycarbonylphenyl)-octadecyl-propylsulfanium is sourced from PubChem (CID 4581100), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).