sulfanyl 2-hydroxy-3,4,5-triphenylbenzoate

C25H18O3S — CID 141461365

IUPACsulfanyl 2-hydroxy-3,4,5-triphenylbenzoate
SMILESO=C(OS)c1cc(-c2ccccc2)c(-c2ccccc2)c(-c2ccccc2)c1O
InChIInChI=1S/C25H18O3S/c26-24-21(25(27)28-29)16-20(17-10-4-1-5-11-17)22(18-12-6-2-7-13-18)23(24)19-14-8-3-9-15-19/h1-16,26,29H
InChIKeyJTONKHOOGAHKLI-UHFFFAOYSA-N
MW398.48 g/mol
LogP6.39
Rot. Bonds4

About sulfanyl 2-hydroxy-3,4,5-triphenylbenzoate

sulfanyl 2-hydroxy-3,4,5-triphenylbenzoate (PubChem CID 141461365) has the molecular formula C25H18O3S and a molecular weight of 398.48 g/mol. Its IUPAC name is sulfanyl 2-hydroxy-3,4,5-triphenylbenzoate.

Molecular Properties

Compound Namesulfanyl 2-hydroxy-3,4,5-triphenylbenzoate
PubChem CID141461365
Molecular FormulaC25H18O3S
Molecular Weight398.48 g/mol
Exact Mass398.10
IUPAC Namesulfanyl 2-hydroxy-3,4,5-triphenylbenzoate
SMILESO=C(OS)c1cc(-c2ccccc2)c(-c2ccccc2)c(-c2ccccc2)c1O
InChIInChI=1S/C25H18O3S/c26-24-21(25(27)28-29)16-20(17-10-4-1-5-11-17)22(18-12-6-2-7-13-18)23(24)19-14-8-3-9-15-19/h1-16,26,29H
InChIKeyJTONKHOOGAHKLI-UHFFFAOYSA-N
XLogP6.39
TPSA46.53 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500398.48
LogP ≤ 56.39
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'sulfur_oxygen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Related Compounds

phosphanyl 2,3,4,5-tetraphenylbenzoate
CID 141485205
dimethyl 3-amino-4,5-diphenylbenzene-1,2-dicarboxylate
CID 11581299
4,5-diphenylbenzene-1,2,3-tricarboxylic acid
CID 91377985
2-(2-hydroxyphenyl)-3,4,5-triphenylphenol
CID 175029537
disodium;4,5-diphenylphthalate
CID 134868371
2-iodyl-4,5-diphenylbenzene-1,3-dicarboxylic acid
CID 23357409
2,3,6-triphenyl-5-phosphanylphenol;hydrobromide
CID 173058074
methyl 2,5-dihydroxy-4-phenylbenzoate
CID 166444407
6-[2-(2-carboxy-3,4,5-triphenylbenzoyl)oxycarbonyl-3,4,5-triphenylbenzoyl]oxycarbonyl-2,3,4-triphenylbenzoic acid;7-oxabicyclo[2.2.1]hepta-1,3,5-triene
CID 157153504
4-[3-[3-(4-hydroxyphenyl)-2,4,5-triphenylphenyl]-2,5,6-triphenylphenyl]phenol
CID 135173030
methane;1,2,3,4,5-pentakis-phenylbenzene;1,2,4,5-tetraphenylbenzene
CID 161142859
(2-hydroxy-5-methoxy-3,4-diphenylphenyl)-phenylmethanone
CID 10948907

Frequently Asked Questions

What is the IUPAC name of sulfanyl 2-hydroxy-3,4,5-triphenylbenzoate?
The IUPAC name of sulfanyl 2-hydroxy-3,4,5-triphenylbenzoate (CID 141461365) is sulfanyl 2-hydroxy-3,4,5-triphenylbenzoate.
What is the SMILES notation for sulfanyl 2-hydroxy-3,4,5-triphenylbenzoate?
The canonical SMILES for sulfanyl 2-hydroxy-3,4,5-triphenylbenzoate is O=C(OS)c1cc(-c2ccccc2)c(-c2ccccc2)c(-c2ccccc2)c1O.
What is the InChIKey of sulfanyl 2-hydroxy-3,4,5-triphenylbenzoate?
The InChIKey is JTONKHOOGAHKLI-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H18O3S/c26-24-21(25(27)28-29)16-20(17-10-4-1-5-11-17)22(18-12-6-2-7-13-18)23(24)19-14-8-3-9-15-19/h1-16,26,29H.
What are the key properties of sulfanyl 2-hydroxy-3,4,5-triphenylbenzoate?
sulfanyl 2-hydroxy-3,4,5-triphenylbenzoate has a molecular weight of 398.48 g/mol, XLogP of 6.39, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for sulfanyl 2-hydroxy-3,4,5-triphenylbenzoate is sourced from PubChem (CID 141461365), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).