methyl 2-[4-(phenylsulfanylmethyl)phenyl]benzoate

C21H18O2S — CID 141275398

IUPACmethyl 2-[4-(phenylsulfanylmethyl)phenyl]benzoate
SMILESCOC(=O)c1ccccc1-c1ccc(CSc2ccccc2)cc1
InChIInChI=1S/C21H18O2S/c1-23-21(22)20-10-6-5-9-19(20)17-13-11-16(12-14-17)15-24-18-7-3-2-4-8-18/h2-14H,15H2,1H3
InChIKeyAXDZYUWKAHGBGQ-UHFFFAOYSA-N
MW334.44 g/mol
LogP5.43
Rot. Bonds5

About methyl 2-[4-(phenylsulfanylmethyl)phenyl]benzoate

methyl 2-[4-(phenylsulfanylmethyl)phenyl]benzoate (PubChem CID 141275398) has the molecular formula C21H18O2S and a molecular weight of 334.44 g/mol. Its IUPAC name is methyl 2-[4-(phenylsulfanylmethyl)phenyl]benzoate.

Molecular Properties

Compound Namemethyl 2-[4-(phenylsulfanylmethyl)phenyl]benzoate
PubChem CID141275398
Molecular FormulaC21H18O2S
Molecular Weight334.44 g/mol
Exact Mass334.10
IUPAC Namemethyl 2-[4-(phenylsulfanylmethyl)phenyl]benzoate
SMILESCOC(=O)c1ccccc1-c1ccc(CSc2ccccc2)cc1
InChIInChI=1S/C21H18O2S/c1-23-21(22)20-10-6-5-9-19(20)17-13-11-16(12-14-17)15-24-18-7-3-2-4-8-18/h2-14H,15H2,1H3
InChIKeyAXDZYUWKAHGBGQ-UHFFFAOYSA-N
XLogP5.43
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500334.44
LogP ≤ 55.43
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

methyl 2-[4-[(2S)-2-bromo-2-[4-(2-methoxycarbonylphenyl)phenyl]ethyl]phenyl]benzoate
CID 98076714
2-[3-(2-methoxycarbonylphenyl)phenyl]acetic acid
CID 70011966
methyl 2-[4-[(2-fluoroanilino)methyl]phenyl]benzoate
CID 134537275
methyl 2-triphenylen-2-ylbenzoate
CID 142724319
benzoic acid;methyl 2-[4-(ethylsulfonyloxymethyl)phenyl]benzoate
CID 19422671
methyl 2-[3-(chloromethyl)-5-(2-methoxycarbonylphenyl)phenyl]benzoate
CID 122364093
[4-(phenylsulfanylmethyl)phenyl]methanol
CID 59255239
methyl 3-amino-2-benzylsulfanylbenzoate
CID 15430886
methyl 2-(3-fluoro-4-methylphenyl)benzoate
CID 15129923
ethyl 2-(4-methoxycarbonylphenyl)benzoate
CID 170872162
N-hydroxy-4-(phenylsulfanylmethyl)benzamide
CID 135365964
N-methoxy-2-[4-(phenylsulfanylmethyl)phenyl]ethanamine
CID 143451412

Frequently Asked Questions

What is the IUPAC name of methyl 2-[4-(phenylsulfanylmethyl)phenyl]benzoate?
The IUPAC name of methyl 2-[4-(phenylsulfanylmethyl)phenyl]benzoate (CID 141275398) is methyl 2-[4-(phenylsulfanylmethyl)phenyl]benzoate.
What is the SMILES notation for methyl 2-[4-(phenylsulfanylmethyl)phenyl]benzoate?
The canonical SMILES for methyl 2-[4-(phenylsulfanylmethyl)phenyl]benzoate is COC(=O)c1ccccc1-c1ccc(CSc2ccccc2)cc1.
What is the InChIKey of methyl 2-[4-(phenylsulfanylmethyl)phenyl]benzoate?
The InChIKey is AXDZYUWKAHGBGQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H18O2S/c1-23-21(22)20-10-6-5-9-19(20)17-13-11-16(12-14-17)15-24-18-7-3-2-4-8-18/h2-14H,15H2,1H3.
What are the key properties of methyl 2-[4-(phenylsulfanylmethyl)phenyl]benzoate?
methyl 2-[4-(phenylsulfanylmethyl)phenyl]benzoate has a molecular weight of 334.44 g/mol, XLogP of 5.43, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[4-(phenylsulfanylmethyl)phenyl]benzoate is sourced from PubChem (CID 141275398), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).