(4-chlorophenyl)methyl 16-sulfanylhexadecanoate

C23H37ClO2S — CID 102034524

IUPAC(4-chlorophenyl)methyl 16-sulfanylhexadecanoate
SMILESO=C(CCCCCCCCCCCCCCCS)OCc1ccc(Cl)cc1
InChIInChI=1S/C23H37ClO2S/c24-22-17-15-21(16-18-22)20-26-23(25)14-12-10-8-6-4-2-1-3-5-7-9-11-13-19-27/h15-18,27H,1-14,19-20H2
InChIKeyYXSWERPZZCLJMU-UHFFFAOYSA-N
MW413.07 g/mol
LogP7.77
Rot. Bonds17

About (4-chlorophenyl)methyl 16-sulfanylhexadecanoate

(4-chlorophenyl)methyl 16-sulfanylhexadecanoate (PubChem CID 102034524) has the molecular formula C23H37ClO2S and a molecular weight of 413.07 g/mol. Its IUPAC name is (4-chlorophenyl)methyl 16-sulfanylhexadecanoate.

Molecular Properties

Compound Name(4-chlorophenyl)methyl 16-sulfanylhexadecanoate
PubChem CID102034524
Molecular FormulaC23H37ClO2S
Molecular Weight413.07 g/mol
Exact Mass412.22
IUPAC Name(4-chlorophenyl)methyl 16-sulfanylhexadecanoate
SMILESO=C(CCCCCCCCCCCCCCCS)OCc1ccc(Cl)cc1
InChIInChI=1S/C23H37ClO2S/c24-22-17-15-21(16-18-22)20-26-23(25)14-12-10-8-6-4-2-1-3-5-7-9-11-13-19-27/h15-18,27H,1-14,19-20H2
InChIKeyYXSWERPZZCLJMU-UHFFFAOYSA-N
XLogP7.77
TPSA26.30 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds17
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500413.07
LogP ≤ 57.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Related Compounds

benzyl 16-chloro-16-oxohexadecanoate
CID 131724893
benzyl 6-aminohexanoate;hydrochloride
CID 67401791
26-oxo-26-phenylmethoxyhexacosanoic acid
CID 155487553
benzyl 10-oxo-11-phenylundecanoate
CID 170190928
(4-propylphenyl)methyl decanoate
CID 23119708
ethyl 4-[(4-chlorophenyl)methoxy]butanoate
CID 71343720
bis[2-(4-chlorophenyl)-2-oxoethyl] dodecanedioate
CID 3270757
bis[(4-ethenylphenyl)methyl] hexanedioate
CID 23558427
(4-chlorophenyl)methyl 2-(4-aminophenyl)acetate
CID 61323404
1-O-ethyl 10-O-[(4-iodophenyl)methyl] decanedioate
CID 91735271
7-O-[(3,5-dichlorophenyl)methyl] 1-O-ethyl heptanedioate
CID 91723246
(3,4-dichlorophenyl)methyl docosanoate
CID 90980389

Frequently Asked Questions

What is the IUPAC name of (4-chlorophenyl)methyl 16-sulfanylhexadecanoate?
The IUPAC name of (4-chlorophenyl)methyl 16-sulfanylhexadecanoate (CID 102034524) is (4-chlorophenyl)methyl 16-sulfanylhexadecanoate.
What is the SMILES notation for (4-chlorophenyl)methyl 16-sulfanylhexadecanoate?
The canonical SMILES for (4-chlorophenyl)methyl 16-sulfanylhexadecanoate is O=C(CCCCCCCCCCCCCCCS)OCc1ccc(Cl)cc1.
What is the InChIKey of (4-chlorophenyl)methyl 16-sulfanylhexadecanoate?
The InChIKey is YXSWERPZZCLJMU-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H37ClO2S/c24-22-17-15-21(16-18-22)20-26-23(25)14-12-10-8-6-4-2-1-3-5-7-9-11-13-19-27/h15-18,27H,1-14,19-20H2.
What are the key properties of (4-chlorophenyl)methyl 16-sulfanylhexadecanoate?
(4-chlorophenyl)methyl 16-sulfanylhexadecanoate has a molecular weight of 413.07 g/mol, XLogP of 7.77, 17 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4-chlorophenyl)methyl 16-sulfanylhexadecanoate is sourced from PubChem (CID 102034524), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).