CID 154092546

C20H17O3S+ — CID 154092546

IUPAC—
SMILESCOC(=O)c1ccccc1[S+](=O)(c1ccccc1)c1ccccc1
InChIInChI=1S/C20H17O3S/c1-23-20(21)18-14-8-9-15-19(18)24(22,16-10-4-2-5-11-16)17-12-6-3-7-13-17/h2-15H,1H3/q+1
InChIKeyJYZNTBYHSLITBQ-UHFFFAOYSA-N
MW337.42 g/mol
LogP4.45
Rot. Bonds4

About CID 154092546

CID 154092546 (PubChem CID 154092546) has the molecular formula C20H17O3S+ and a molecular weight of 337.42 g/mol.

Molecular Properties

Compound NameCID 154092546
PubChem CID154092546
Molecular FormulaC20H17O3S+
Molecular Weight337.42 g/mol
Exact Mass337.09
IUPAC Name—
SMILESCOC(=O)c1ccccc1[S+](=O)(c1ccccc1)c1ccccc1
InChIInChI=1S/C20H17O3S/c1-23-20(21)18-14-8-9-15-19(18)24(22,16-10-4-2-5-11-16)17-12-6-3-7-13-17/h2-15H,1H3/q+1
InChIKeyJYZNTBYHSLITBQ-UHFFFAOYSA-N
XLogP4.45
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.42
LogP ≤ 54.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

di(113C)methyl benzene-1,2-dicarboxylate
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dimethyl benzene-1,2-dicarboxylate;methane
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sodium;hydride;methyl 2-hydroxybenzoate
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methyl 2-phosphanylbenzoate
CID 156736008
methyl 2-[(E)-hydroxy(inden-1-ylidene)methyl]benzoate
CID 134110833
methyl 2-hydroxybenzoate;urea
CID 174888687
ethane;methane;methyl 2-methylbenzoate
CID 168902289
ethane;methyl 2-methoxybenzoate
CID 178037044
2-(2-methoxycarbonylphenoxy)benzoic acid
CID 166513979
dimethyl 2-bromobenzene-1,3-dicarboxylate
CID 12699360
methyl 2-(diphenylcarbamoyl)benzoate
CID 785922

Frequently Asked Questions

What is the IUPAC name of CID 154092546?
The IUPAC name of CID 154092546 (CID 154092546) is not available.
What is the SMILES notation for CID 154092546?
The canonical SMILES for CID 154092546 is COC(=O)c1ccccc1[S+](=O)(c1ccccc1)c1ccccc1.
What is the InChIKey of CID 154092546?
The InChIKey is JYZNTBYHSLITBQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H17O3S/c1-23-20(21)18-14-8-9-15-19(18)24(22,16-10-4-2-5-11-16)17-12-6-3-7-13-17/h2-15H,1H3/q+1.
What are the key properties of CID 154092546?
CID 154092546 has a molecular weight of 337.42 g/mol, XLogP of 4.45, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for CID 154092546 is sourced from PubChem (CID 154092546), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).