3-(2-carboxyethylsulfanyl)-4-phenylhexadecanoic acid

C25H40O4S — CID 54072921

IUPAC3-(2-carboxyethylsulfanyl)-4-phenylhexadecanoic acid
SMILESCCCCCCCCCCCCC(c1ccccc1)C(CC(=O)O)SCCC(=O)O
InChIInChI=1S/C25H40O4S/c1-2-3-4-5-6-7-8-9-10-14-17-22(21-15-12-11-13-16-21)23(20-25(28)29)30-19-18-24(26)27/h11-13,15-16,22-23H,2-10,14,17-20H2,1H3,(H,26,27)(H,28,29)
InChIKeyMHSWABVZXQIAGF-UHFFFAOYSA-N
MW436.66 g/mol
LogP7.13
Rot. Bonds19

About 3-(2-carboxyethylsulfanyl)-4-phenylhexadecanoic acid

3-(2-carboxyethylsulfanyl)-4-phenylhexadecanoic acid (PubChem CID 54072921) has the molecular formula C25H40O4S and a molecular weight of 436.66 g/mol. Its IUPAC name is 3-(2-carboxyethylsulfanyl)-4-phenylhexadecanoic acid.

Molecular Properties

Compound Name3-(2-carboxyethylsulfanyl)-4-phenylhexadecanoic acid
PubChem CID54072921
Molecular FormulaC25H40O4S
Molecular Weight436.66 g/mol
Exact Mass436.26
IUPAC Name3-(2-carboxyethylsulfanyl)-4-phenylhexadecanoic acid
SMILESCCCCCCCCCCCCC(c1ccccc1)C(CC(=O)O)SCCC(=O)O
InChIInChI=1S/C25H40O4S/c1-2-3-4-5-6-7-8-9-10-14-17-22(21-15-12-11-13-16-21)23(20-25(28)29)30-19-18-24(26)27/h11-13,15-16,22-23H,2-10,14,17-20H2,1H3,(H,26,27)(H,28,29)
InChIKeyMHSWABVZXQIAGF-UHFFFAOYSA-N
XLogP7.13
TPSA74.60 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds19
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500436.66
LogP ≤ 57.13
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

bis(7,8-diphenyltetradecanedioic acid);pentakis(hexadecyl(trimethyl)azanium);dihydrobromide
CID 173405208
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4-phenyldodecanoic acid
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6-phenyloctadecanoic acid
CID 56981512
3-(2-carboxyethylsulfanyl)hexadecanoic acid
CID 87389625
3-[3-oxo-3-(1-phenyltridecoxy)propyl]sulfanylpropanoic acid
CID 56608272
2-methyl-3-phenylpentadecanethioic S-acid
CID 88687395
3-[1-(2-carboxyethylsulfanyl)undecylsulfanyl]propanoic acid
CID 139912901
3-dodecan-6-ylsulfanylpropanoic acid
CID 174771221
6-(2-carboxyethylsulfanyl)-7-hydroxyoctadecanoic acid
CID 15591295
7-(2-carboxyethylsulfanyl)-6-hydroxyoctadecanoic acid
CID 15592179
(9S,10R)-10-(2-carboxyethylsulfanyl)-9-hydroxyoctadecanoic acid
CID 10046839

Frequently Asked Questions

What is the IUPAC name of 3-(2-carboxyethylsulfanyl)-4-phenylhexadecanoic acid?
The IUPAC name of 3-(2-carboxyethylsulfanyl)-4-phenylhexadecanoic acid (CID 54072921) is 3-(2-carboxyethylsulfanyl)-4-phenylhexadecanoic acid.
What is the SMILES notation for 3-(2-carboxyethylsulfanyl)-4-phenylhexadecanoic acid?
The canonical SMILES for 3-(2-carboxyethylsulfanyl)-4-phenylhexadecanoic acid is CCCCCCCCCCCCC(c1ccccc1)C(CC(=O)O)SCCC(=O)O.
What is the InChIKey of 3-(2-carboxyethylsulfanyl)-4-phenylhexadecanoic acid?
The InChIKey is MHSWABVZXQIAGF-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H40O4S/c1-2-3-4-5-6-7-8-9-10-14-17-22(21-15-12-11-13-16-21)23(20-25(28)29)30-19-18-24(26)27/h11-13,15-16,22-23H,2-10,14,17-20H2,1H3,(H,26,27)(H,28,29).
What are the key properties of 3-(2-carboxyethylsulfanyl)-4-phenylhexadecanoic acid?
3-(2-carboxyethylsulfanyl)-4-phenylhexadecanoic acid has a molecular weight of 436.66 g/mol, XLogP of 7.13, 19 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-carboxyethylsulfanyl)-4-phenylhexadecanoic acid is sourced from PubChem (CID 54072921), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).