[4-(naphthalen-1-ylmethylsulfanylmethyl)phenyl] benzoate

C25H20O2S — CID 139900335

IUPAC[4-(naphthalen-1-ylmethylsulfanylmethyl)phenyl] benzoate
SMILESO=C(Oc1ccc(CSCc2cccc3ccccc23)cc1)c1ccccc1
InChIInChI=1S/C25H20O2S/c26-25(21-8-2-1-3-9-21)27-23-15-13-19(14-16-23)17-28-18-22-11-6-10-20-7-4-5-12-24(20)22/h1-16H,17-18H2
InChIKeyPNZITAFGZJDDLD-UHFFFAOYSA-N
MW384.50 g/mol
LogP6.49
Rot. Bonds6

About [4-(naphthalen-1-ylmethylsulfanylmethyl)phenyl] benzoate

[4-(naphthalen-1-ylmethylsulfanylmethyl)phenyl] benzoate (PubChem CID 139900335) has the molecular formula C25H20O2S and a molecular weight of 384.50 g/mol. Its IUPAC name is [4-(naphthalen-1-ylmethylsulfanylmethyl)phenyl] benzoate.

Molecular Properties

Compound Name[4-(naphthalen-1-ylmethylsulfanylmethyl)phenyl] benzoate
PubChem CID139900335
Molecular FormulaC25H20O2S
Molecular Weight384.50 g/mol
Exact Mass384.12
IUPAC Name[4-(naphthalen-1-ylmethylsulfanylmethyl)phenyl] benzoate
SMILESO=C(Oc1ccc(CSCc2cccc3ccccc23)cc1)c1ccccc1
InChIInChI=1S/C25H20O2S/c26-25(21-8-2-1-3-9-21)27-23-15-13-19(14-16-23)17-28-18-22-11-6-10-20-7-4-5-12-24(20)22/h1-16H,17-18H2
InChIKeyPNZITAFGZJDDLD-UHFFFAOYSA-N
XLogP6.49
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500384.50
LogP ≤ 56.49
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

[4-[4-(4-benzoyloxyphenoxy)phenoxy]phenyl] benzoate
CID 14669952
bis[4-(2-oxo-2-phenylacetyl)phenyl] benzene-1,4-dicarboxylate
CID 4643274
[4-(benzylsulfanylmethyl)-2-chlorophenyl] benzoate
CID 139769545
tetrakis(2-naphthalen-1-ylacetic acid);samarium
CID 175232376
[4-(phenoxymethoxy)phenyl] benzoate
CID 20724331
[2-benzyl-6-(hydroxymethyl)phenyl] benzoate
CID 169221968
methyl 4-(naphthalen-1-ylsulfanylmethyl)benzoate
CID 126179692
2-naphthalen-1-yl-1-phenylethanone
CID 10900926
(Z)-but-2-enedioic acid;phenyl benzoate
CID 172830010
phenyl 4-(chloromethyl)benzoate
CID 592795
(8-benzoyloxynaphthalen-1-yl) naphthalene-1-carboxylate
CID 175286070
(4-fluorophenyl) 4-benzoyloxybenzoate
CID 20782791

Frequently Asked Questions

What is the IUPAC name of [4-(naphthalen-1-ylmethylsulfanylmethyl)phenyl] benzoate?
The IUPAC name of [4-(naphthalen-1-ylmethylsulfanylmethyl)phenyl] benzoate (CID 139900335) is [4-(naphthalen-1-ylmethylsulfanylmethyl)phenyl] benzoate.
What is the SMILES notation for [4-(naphthalen-1-ylmethylsulfanylmethyl)phenyl] benzoate?
The canonical SMILES for [4-(naphthalen-1-ylmethylsulfanylmethyl)phenyl] benzoate is O=C(Oc1ccc(CSCc2cccc3ccccc23)cc1)c1ccccc1.
What is the InChIKey of [4-(naphthalen-1-ylmethylsulfanylmethyl)phenyl] benzoate?
The InChIKey is PNZITAFGZJDDLD-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H20O2S/c26-25(21-8-2-1-3-9-21)27-23-15-13-19(14-16-23)17-28-18-22-11-6-10-20-7-4-5-12-24(20)22/h1-16H,17-18H2.
What are the key properties of [4-(naphthalen-1-ylmethylsulfanylmethyl)phenyl] benzoate?
[4-(naphthalen-1-ylmethylsulfanylmethyl)phenyl] benzoate has a molecular weight of 384.50 g/mol, XLogP of 6.49, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(naphthalen-1-ylmethylsulfanylmethyl)phenyl] benzoate is sourced from PubChem (CID 139900335), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).