CID 175226407

C21H22NO3S- — CID 175226407

IUPAC—
SMILESCOc1ccc(Cc2ccccc2)c(Cc2ccccc2)c1.NS(=O)[O-]
InChIInChI=1S/C21H20O.H3NO2S/c1-22-21-13-12-19(14-17-8-4-2-5-9-17)20(16-21)15-18-10-6-3-7-11-18;1-4(2)3/h2-13,16H,14-15H2,1H3;1H2,(H,2,3)/p-1
InChIKeyGWNVRFYYQPSCCV-UHFFFAOYSA-M
MW368.48 g/mol
LogP3.62
Rot. Bonds5

About CID 175226407

CID 175226407 (PubChem CID 175226407) has the molecular formula C21H22NO3S- and a molecular weight of 368.48 g/mol.

Molecular Properties

Compound NameCID 175226407
PubChem CID175226407
Molecular FormulaC21H22NO3S-
Molecular Weight368.48 g/mol
Exact Mass368.13
IUPAC Name—
SMILESCOc1ccc(Cc2ccccc2)c(Cc2ccccc2)c1.NS(=O)[O-]
InChIInChI=1S/C21H20O.H3NO2S/c1-22-21-13-12-19(14-17-8-4-2-5-9-17)20(16-21)15-18-10-6-3-7-11-18;1-4(2)3/h2-13,16H,14-15H2,1H3;1H2,(H,2,3)/p-1
InChIKeyGWNVRFYYQPSCCV-UHFFFAOYSA-M
XLogP3.62
TPSA75.38 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.48
LogP ≤ 53.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of CID 175226407?
The IUPAC name of CID 175226407 (CID 175226407) is not available.
What is the SMILES notation for CID 175226407?
The canonical SMILES for CID 175226407 is COc1ccc(Cc2ccccc2)c(Cc2ccccc2)c1.NS(=O)[O-].
What is the InChIKey of CID 175226407?
The InChIKey is GWNVRFYYQPSCCV-UHFFFAOYSA-M. The full InChI is InChI=1S/C21H20O.H3NO2S/c1-22-21-13-12-19(14-17-8-4-2-5-9-17)20(16-21)15-18-10-6-3-7-11-18;1-4(2)3/h2-13,16H,14-15H2,1H3;1H2,(H,2,3)/p-1.
What are the key properties of CID 175226407?
CID 175226407 has a molecular weight of 368.48 g/mol, XLogP of 3.62, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for CID 175226407 is sourced from PubChem (CID 175226407), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).