[4-(benzylsulfanylmethyl)-2-chlorophenyl] benzoate

C21H17ClO2S — CID 139769545

IUPAC[4-(benzylsulfanylmethyl)-2-chlorophenyl] benzoate
SMILESO=C(Oc1ccc(CSCc2ccccc2)cc1Cl)c1ccccc1
InChIInChI=1S/C21H17ClO2S/c22-19-13-17(15-25-14-16-7-3-1-4-8-16)11-12-20(19)24-21(23)18-9-5-2-6-10-18/h1-13H,14-15H2
InChIKeySJMIZTRELJHKFB-UHFFFAOYSA-N
MW368.89 g/mol
LogP5.99
Rot. Bonds6

About [4-(benzylsulfanylmethyl)-2-chlorophenyl] benzoate

[4-(benzylsulfanylmethyl)-2-chlorophenyl] benzoate (PubChem CID 139769545) has the molecular formula C21H17ClO2S and a molecular weight of 368.89 g/mol. Its IUPAC name is [4-(benzylsulfanylmethyl)-2-chlorophenyl] benzoate.

Molecular Properties

Compound Name[4-(benzylsulfanylmethyl)-2-chlorophenyl] benzoate
PubChem CID139769545
Molecular FormulaC21H17ClO2S
Molecular Weight368.89 g/mol
Exact Mass368.06
IUPAC Name[4-(benzylsulfanylmethyl)-2-chlorophenyl] benzoate
SMILESO=C(Oc1ccc(CSCc2ccccc2)cc1Cl)c1ccccc1
InChIInChI=1S/C21H17ClO2S/c22-19-13-17(15-25-14-16-7-3-1-4-8-16)11-12-20(19)24-21(23)18-9-5-2-6-10-18/h1-13H,14-15H2
InChIKeySJMIZTRELJHKFB-UHFFFAOYSA-N
XLogP5.99
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500368.89
LogP ≤ 55.99
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

methyl 4-benzoyloxy-3-chlorobenzoate
CID 47098649
(2-chloro-4-prop-2-enoylphenyl) benzoate
CID 58732628
[3-benzoyloxy-2-iodo-5-(2-phenylethyl)phenyl] benzoate
CID 24766894
(2-chlorophenyl) 4-ethylbenzoate
CID 583746
(3-benzoyloxy-4-chlorophenyl) benzoate
CID 102086549
(2,4-dichlorophenyl) 3-chlorobenzoate
CID 23011226
[4-(naphthalen-1-ylmethylsulfanylmethyl)phenyl] benzoate
CID 139900335
[4-(benzylsulfanylmethyl)phenyl] phenyl carbonate
CID 67797806
3-(3,4-dibenzoyloxyphenyl)propanoic acid
CID 19097459
(2-acetyl-4-ethylphenyl) benzoate
CID 11832389
(2-tert-butyl-4-ethylphenyl) benzoate
CID 146420995
[3-chloro-4-(4-hydroxybenzoyl)oxyphenyl] 4-hydroxybenzoate
CID 58982807

Frequently Asked Questions

What is the IUPAC name of [4-(benzylsulfanylmethyl)-2-chlorophenyl] benzoate?
The IUPAC name of [4-(benzylsulfanylmethyl)-2-chlorophenyl] benzoate (CID 139769545) is [4-(benzylsulfanylmethyl)-2-chlorophenyl] benzoate.
What is the SMILES notation for [4-(benzylsulfanylmethyl)-2-chlorophenyl] benzoate?
The canonical SMILES for [4-(benzylsulfanylmethyl)-2-chlorophenyl] benzoate is O=C(Oc1ccc(CSCc2ccccc2)cc1Cl)c1ccccc1.
What is the InChIKey of [4-(benzylsulfanylmethyl)-2-chlorophenyl] benzoate?
The InChIKey is SJMIZTRELJHKFB-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H17ClO2S/c22-19-13-17(15-25-14-16-7-3-1-4-8-16)11-12-20(19)24-21(23)18-9-5-2-6-10-18/h1-13H,14-15H2.
What are the key properties of [4-(benzylsulfanylmethyl)-2-chlorophenyl] benzoate?
[4-(benzylsulfanylmethyl)-2-chlorophenyl] benzoate has a molecular weight of 368.89 g/mol, XLogP of 5.99, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(benzylsulfanylmethyl)-2-chlorophenyl] benzoate is sourced from PubChem (CID 139769545), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).