phenyl-bis(2,4,6-tripropylphenyl)sulfanium;propanoate

C39H56O2S — CID 158720761

IUPACphenyl-bis(2,4,6-tripropylphenyl)sulfanium;propanoate
SMILESCCC(=O)[O-].CCCc1cc(CCC)c([S+](c2ccccc2)c2c(CCC)cc(CCC)cc2CCC)c(CCC)c1
InChIInChI=1S/C36H51S.C3H6O2/c1-7-16-28-24-30(18-9-3)35(31(25-28)19-10-4)37(34-22-14-13-15-23-34)36-32(20-11-5)26-29(17-8-2)27-33(36)21-12-6;1-2-3(4)5/h13-15,22-27H,7-12,16-21H2,1-6H3;2H2,1H3,(H,4,5)/q+1;/p-1
InChIKeyIJWQCJOIFYOBGR-UHFFFAOYSA-M
MW588.94 g/mol
LogP9.64
Rot. Bonds16

About phenyl-bis(2,4,6-tripropylphenyl)sulfanium;propanoate

phenyl-bis(2,4,6-tripropylphenyl)sulfanium;propanoate (PubChem CID 158720761) has the molecular formula C39H56O2S and a molecular weight of 588.94 g/mol. Its IUPAC name is phenyl-bis(2,4,6-tripropylphenyl)sulfanium;propanoate.

Molecular Properties

Compound Namephenyl-bis(2,4,6-tripropylphenyl)sulfanium;propanoate
PubChem CID158720761
Molecular FormulaC39H56O2S
Molecular Weight588.94 g/mol
Exact Mass588.40
IUPAC Namephenyl-bis(2,4,6-tripropylphenyl)sulfanium;propanoate
SMILESCCC(=O)[O-].CCCc1cc(CCC)c([S+](c2ccccc2)c2c(CCC)cc(CCC)cc2CCC)c(CCC)c1
InChIInChI=1S/C36H51S.C3H6O2/c1-7-16-28-24-30(18-9-3)35(31(25-28)19-10-4)37(34-22-14-13-15-23-34)36-32(20-11-5)26-29(17-8-2)27-33(36)21-12-6;1-2-3(4)5/h13-15,22-27H,7-12,16-21H2,1-6H3;2H2,1H3,(H,4,5)/q+1;/p-1
InChIKeyIJWQCJOIFYOBGR-UHFFFAOYSA-M
XLogP9.64
TPSA40.13 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds16
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500588.94
LogP ≤ 59.64
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of phenyl-bis(2,4,6-tripropylphenyl)sulfanium;propanoate?
The IUPAC name of phenyl-bis(2,4,6-tripropylphenyl)sulfanium;propanoate (CID 158720761) is phenyl-bis(2,4,6-tripropylphenyl)sulfanium;propanoate.
What is the SMILES notation for phenyl-bis(2,4,6-tripropylphenyl)sulfanium;propanoate?
The canonical SMILES for phenyl-bis(2,4,6-tripropylphenyl)sulfanium;propanoate is CCC(=O)[O-].CCCc1cc(CCC)c([S+](c2ccccc2)c2c(CCC)cc(CCC)cc2CCC)c(CCC)c1.
What is the InChIKey of phenyl-bis(2,4,6-tripropylphenyl)sulfanium;propanoate?
The InChIKey is IJWQCJOIFYOBGR-UHFFFAOYSA-M. The full InChI is InChI=1S/C36H51S.C3H6O2/c1-7-16-28-24-30(18-9-3)35(31(25-28)19-10-4)37(34-22-14-13-15-23-34)36-32(20-11-5)26-29(17-8-2)27-33(36)21-12-6;1-2-3(4)5/h13-15,22-27H,7-12,16-21H2,1-6H3;2H2,1H3,(H,4,5)/q+1;/p-1.
What are the key properties of phenyl-bis(2,4,6-tripropylphenyl)sulfanium;propanoate?
phenyl-bis(2,4,6-tripropylphenyl)sulfanium;propanoate has a molecular weight of 588.94 g/mol, XLogP of 9.64, 16 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for phenyl-bis(2,4,6-tripropylphenyl)sulfanium;propanoate is sourced from PubChem (CID 158720761), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).