CID 154075850

C22H21O3S+ — CID 154075850

IUPAC—
SMILESCC(C)OC(=O)c1ccc([S+](=O)(c2ccccc2)c2ccccc2)cc1
InChIInChI=1S/C22H21O3S/c1-17(2)25-22(23)18-13-15-21(16-14-18)26(24,19-9-5-3-6-10-19)20-11-7-4-8-12-20/h3-17H,1-2H3/q+1
InChIKeyMMNMZBCTGDNCDT-UHFFFAOYSA-N
MW365.47 g/mol
LogP5.23
Rot. Bonds5

About CID 154075850

CID 154075850 (PubChem CID 154075850) has the molecular formula C22H21O3S+ and a molecular weight of 365.47 g/mol.

Molecular Properties

Compound NameCID 154075850
PubChem CID154075850
Molecular FormulaC22H21O3S+
Molecular Weight365.47 g/mol
Exact Mass365.12
IUPAC Name—
SMILESCC(C)OC(=O)c1ccc([S+](=O)(c2ccccc2)c2ccccc2)cc1
InChIInChI=1S/C22H21O3S/c1-17(2)25-22(23)18-13-15-21(16-14-18)26(24,19-9-5-3-6-10-19)20-11-7-4-8-12-20/h3-17H,1-2H3/q+1
InChIKeyMMNMZBCTGDNCDT-UHFFFAOYSA-N
XLogP5.23
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500365.47
LogP ≤ 55.23
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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Frequently Asked Questions

What is the IUPAC name of CID 154075850?
The IUPAC name of CID 154075850 (CID 154075850) is not available.
What is the SMILES notation for CID 154075850?
The canonical SMILES for CID 154075850 is CC(C)OC(=O)c1ccc([S+](=O)(c2ccccc2)c2ccccc2)cc1.
What is the InChIKey of CID 154075850?
The InChIKey is MMNMZBCTGDNCDT-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21O3S/c1-17(2)25-22(23)18-13-15-21(16-14-18)26(24,19-9-5-3-6-10-19)20-11-7-4-8-12-20/h3-17H,1-2H3/q+1.
What are the key properties of CID 154075850?
CID 154075850 has a molecular weight of 365.47 g/mol, XLogP of 5.23, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for CID 154075850 is sourced from PubChem (CID 154075850), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).