(4-phenylphenyl) 2-methoxy-4-methylsulfanylbenzoate

C21H18O3S — CID 7926510

IUPAC(4-phenylphenyl) 2-methoxy-4-methylsulfanylbenzoate
SMILESCOc1cc(SC)ccc1C(=O)Oc1ccc(-c2ccccc2)cc1
InChIInChI=1S/C21H18O3S/c1-23-20-14-18(25-2)12-13-19(20)21(22)24-17-10-8-16(9-11-17)15-6-4-3-5-7-15/h3-14H,1-2H3
InChIKeyPKUYTTIOUDOPOE-UHFFFAOYSA-N
MW350.44 g/mol
LogP5.30
Rot. Bonds5

About (4-phenylphenyl) 2-methoxy-4-methylsulfanylbenzoate

(4-phenylphenyl) 2-methoxy-4-methylsulfanylbenzoate (PubChem CID 7926510) has the molecular formula C21H18O3S and a molecular weight of 350.44 g/mol. Its IUPAC name is (4-phenylphenyl) 2-methoxy-4-methylsulfanylbenzoate.

Molecular Properties

Compound Name(4-phenylphenyl) 2-methoxy-4-methylsulfanylbenzoate
PubChem CID7926510
Molecular FormulaC21H18O3S
Molecular Weight350.44 g/mol
Exact Mass350.10
IUPAC Name(4-phenylphenyl) 2-methoxy-4-methylsulfanylbenzoate
SMILESCOc1cc(SC)ccc1C(=O)Oc1ccc(-c2ccccc2)cc1
InChIInChI=1S/C21H18O3S/c1-23-20-14-18(25-2)12-13-19(20)21(22)24-17-10-8-16(9-11-17)15-6-4-3-5-7-15/h3-14H,1-2H3
InChIKeyPKUYTTIOUDOPOE-UHFFFAOYSA-N
XLogP5.30
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500350.44
LogP ≤ 55.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

[3,5-bis[(2-methoxy-5-phenylbenzoyl)oxy]phenyl] 2-methoxy-5-phenylbenzoate
CID 20721751
(4-naphthalen-2-ylphenyl) 2-methoxybenzoate
CID 158131394
[(1R)-2-oxo-1,2-diphenylethyl] 2-methoxy-4-methylsulfanylbenzoate
CID 2347509
(4-tert-butyl-2-methylphenyl) 2-methoxy-4-methylsulfanylbenzoate
CID 7920652
[2-(4-methoxyphenyl)-2-oxoethyl] 2-methoxy-4-methylsulfanylbenzoate
CID 8014248
2-(1,3-dioxoisoindol-2-yl)ethyl 2-methoxy-4-methylsulfanylbenzoate
CID 2681863
(4-acetyloxyphenyl) 2,4-dimethoxybenzoate
CID 59769025
methane;[4-[4-[4-[4-(2,4,5-trimethoxybenzoyl)oxybenzoyl]oxyphenyl]phenoxy]carbonylphenyl] 2,4,5-trimethoxybenzoate
CID 159446453
diphenyl 4-methoxybenzene-1,2-dicarboxylate
CID 21306237
(4-bromophenyl) 2,4-dimethoxybenzoate
CID 47098117
(4-phenylphenyl) 2-hydroxybenzoate
CID 19871808
2-methoxy-4-methylsulfanyl-N-propan-2-ylbenzamide
CID 669888

Frequently Asked Questions

What is the IUPAC name of (4-phenylphenyl) 2-methoxy-4-methylsulfanylbenzoate?
The IUPAC name of (4-phenylphenyl) 2-methoxy-4-methylsulfanylbenzoate (CID 7926510) is (4-phenylphenyl) 2-methoxy-4-methylsulfanylbenzoate.
What is the SMILES notation for (4-phenylphenyl) 2-methoxy-4-methylsulfanylbenzoate?
The canonical SMILES for (4-phenylphenyl) 2-methoxy-4-methylsulfanylbenzoate is COc1cc(SC)ccc1C(=O)Oc1ccc(-c2ccccc2)cc1.
What is the InChIKey of (4-phenylphenyl) 2-methoxy-4-methylsulfanylbenzoate?
The InChIKey is PKUYTTIOUDOPOE-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H18O3S/c1-23-20-14-18(25-2)12-13-19(20)21(22)24-17-10-8-16(9-11-17)15-6-4-3-5-7-15/h3-14H,1-2H3.
What are the key properties of (4-phenylphenyl) 2-methoxy-4-methylsulfanylbenzoate?
(4-phenylphenyl) 2-methoxy-4-methylsulfanylbenzoate has a molecular weight of 350.44 g/mol, XLogP of 5.30, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4-phenylphenyl) 2-methoxy-4-methylsulfanylbenzoate is sourced from PubChem (CID 7926510), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).