[2-(4-carboxybutyl)phenyl]-diphenylsulfanium

C23H23O2S+ — CID 151513729

IUPAC[2-(4-carboxybutyl)phenyl]-diphenylsulfanium
SMILESO=C(O)CCCCc1ccccc1[S+](c1ccccc1)c1ccccc1
InChIInChI=1S/C23H22O2S/c24-23(25)18-10-8-12-19-11-7-9-17-22(19)26(20-13-3-1-4-14-20)21-15-5-2-6-16-21/h1-7,9,11,13-17H,8,10,12,18H2/p+1
InChIKeyPTABJIOFHWHGJZ-UHFFFAOYSA-O
MW363.50 g/mol
LogP5.58
Rot. Bonds8

About [2-(4-carboxybutyl)phenyl]-diphenylsulfanium

[2-(4-carboxybutyl)phenyl]-diphenylsulfanium (PubChem CID 151513729) has the molecular formula C23H23O2S+ and a molecular weight of 363.50 g/mol. Its IUPAC name is [2-(4-carboxybutyl)phenyl]-diphenylsulfanium.

Molecular Properties

Compound Name[2-(4-carboxybutyl)phenyl]-diphenylsulfanium
PubChem CID151513729
Molecular FormulaC23H23O2S+
Molecular Weight363.50 g/mol
Exact Mass363.14
IUPAC Name[2-(4-carboxybutyl)phenyl]-diphenylsulfanium
SMILESO=C(O)CCCCc1ccccc1[S+](c1ccccc1)c1ccccc1
InChIInChI=1S/C23H22O2S/c24-23(25)18-10-8-12-19-11-7-9-17-22(19)26(20-13-3-1-4-14-20)21-15-5-2-6-16-21/h1-7,9,11,13-17H,8,10,12,18H2/p+1
InChIKeyPTABJIOFHWHGJZ-UHFFFAOYSA-O
XLogP5.58
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500363.50
LogP ≤ 55.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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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Related Compounds

16-(2-hydroxyphenyl)hexadecanoic acid
CID 118366934
16-(2-chlorophenyl)hexadecanoic acid
CID 174356057
2-(17-carboxyheptadecyl)benzoic acid
CID 19770577
5-(2-ethenylphenyl)pentanoic acid
CID 91512730
5-(2-methoxyphenyl)pentanoic acid
CID 25050817
4-[2-(12-bromododecyl)phenyl]butanoic acid
CID 23352565
7-(2-methoxyphenyl)heptanoic acid
CID 59451681
15-phenylpentadecanoic acid
CID 2737151
(4-tert-butylphenyl)-diphenylsulfanium;(4-tert-butylphenyl)-(2-dodecylphenyl)-phenylsulfanium
CID 160706319
3-[2-(5-hydroxypentyl)phenyl]propanoic acid
CID 19921971
5-(9-oxofluoren-4-yl)pentanoic acid
CID 69332355
4-[2-(3-methoxy-3-oxopropyl)phenyl]butanoic acid
CID 18944108

Frequently Asked Questions

What is the IUPAC name of [2-(4-carboxybutyl)phenyl]-diphenylsulfanium?
The IUPAC name of [2-(4-carboxybutyl)phenyl]-diphenylsulfanium (CID 151513729) is [2-(4-carboxybutyl)phenyl]-diphenylsulfanium.
What is the SMILES notation for [2-(4-carboxybutyl)phenyl]-diphenylsulfanium?
The canonical SMILES for [2-(4-carboxybutyl)phenyl]-diphenylsulfanium is O=C(O)CCCCc1ccccc1[S+](c1ccccc1)c1ccccc1.
What is the InChIKey of [2-(4-carboxybutyl)phenyl]-diphenylsulfanium?
The InChIKey is PTABJIOFHWHGJZ-UHFFFAOYSA-O. The full InChI is InChI=1S/C23H22O2S/c24-23(25)18-10-8-12-19-11-7-9-17-22(19)26(20-13-3-1-4-14-20)21-15-5-2-6-16-21/h1-7,9,11,13-17H,8,10,12,18H2/p+1.
What are the key properties of [2-(4-carboxybutyl)phenyl]-diphenylsulfanium?
[2-(4-carboxybutyl)phenyl]-diphenylsulfanium has a molecular weight of 363.50 g/mol, XLogP of 5.58, 8 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(4-carboxybutyl)phenyl]-diphenylsulfanium is sourced from PubChem (CID 151513729), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).