[4-(4-hydroxyphenyl)sulfanylphenyl] 2-methylbenzoate

C20H16O3S — CID 849264

IUPAC[4-(4-hydroxyphenyl)sulfanylphenyl] 2-methylbenzoate
SMILESCc1ccccc1C(=O)Oc1ccc(Sc2ccc(O)cc2)cc1
InChIInChI=1S/C20H16O3S/c1-14-4-2-3-5-19(14)20(22)23-16-8-12-18(13-9-16)24-17-10-6-15(21)7-11-17/h2-13,21H,1H3
InChIKeyQBSQUMNFLQGRAU-UHFFFAOYSA-N
MW336.41 g/mol
LogP5.07
Rot. Bonds4

About [4-(4-hydroxyphenyl)sulfanylphenyl] 2-methylbenzoate

[4-(4-hydroxyphenyl)sulfanylphenyl] 2-methylbenzoate (PubChem CID 849264) has the molecular formula C20H16O3S and a molecular weight of 336.41 g/mol. Its IUPAC name is [4-(4-hydroxyphenyl)sulfanylphenyl] 2-methylbenzoate.

Molecular Properties

Compound Name[4-(4-hydroxyphenyl)sulfanylphenyl] 2-methylbenzoate
PubChem CID849264
Molecular FormulaC20H16O3S
Molecular Weight336.41 g/mol
Exact Mass336.08
IUPAC Name[4-(4-hydroxyphenyl)sulfanylphenyl] 2-methylbenzoate
SMILESCc1ccccc1C(=O)Oc1ccc(Sc2ccc(O)cc2)cc1
InChIInChI=1S/C20H16O3S/c1-14-4-2-3-5-19(14)20(22)23-16-8-12-18(13-9-16)24-17-10-6-15(21)7-11-17/h2-13,21H,1H3
InChIKeyQBSQUMNFLQGRAU-UHFFFAOYSA-N
XLogP5.07
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500336.41
LogP ≤ 55.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [4-(4-hydroxyphenyl)sulfanylphenyl] 2-methylbenzoate?
The IUPAC name of [4-(4-hydroxyphenyl)sulfanylphenyl] 2-methylbenzoate (CID 849264) is [4-(4-hydroxyphenyl)sulfanylphenyl] 2-methylbenzoate.
What is the SMILES notation for [4-(4-hydroxyphenyl)sulfanylphenyl] 2-methylbenzoate?
The canonical SMILES for [4-(4-hydroxyphenyl)sulfanylphenyl] 2-methylbenzoate is Cc1ccccc1C(=O)Oc1ccc(Sc2ccc(O)cc2)cc1.
What is the InChIKey of [4-(4-hydroxyphenyl)sulfanylphenyl] 2-methylbenzoate?
The InChIKey is QBSQUMNFLQGRAU-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H16O3S/c1-14-4-2-3-5-19(14)20(22)23-16-8-12-18(13-9-16)24-17-10-6-15(21)7-11-17/h2-13,21H,1H3.
What are the key properties of [4-(4-hydroxyphenyl)sulfanylphenyl] 2-methylbenzoate?
[4-(4-hydroxyphenyl)sulfanylphenyl] 2-methylbenzoate has a molecular weight of 336.41 g/mol, XLogP of 5.07, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(4-hydroxyphenyl)sulfanylphenyl] 2-methylbenzoate is sourced from PubChem (CID 849264), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).