CID 175159660

C22H23N2O6S- — CID 175159660

IUPAC—
SMILESCOc1ccc(Cc2cccc([N+](=O)[O-])c2Cc2ccc(OC)cc2)cc1.NS(=O)[O-]
InChIInChI=1S/C22H21NO4.H3NO2S/c1-26-19-10-6-16(7-11-19)14-18-4-3-5-22(23(24)25)21(18)15-17-8-12-20(27-2)13-9-17;1-4(2)3/h3-13H,14-15H2,1-2H3;1H2,(H,2,3)/p-1
InChIKeyASFGBHGKDIIJEG-UHFFFAOYSA-M
MW443.50 g/mol
LogP3.53
Rot. Bonds7

About CID 175159660

CID 175159660 (PubChem CID 175159660) has the molecular formula C22H23N2O6S- and a molecular weight of 443.50 g/mol.

Molecular Properties

Compound NameCID 175159660
PubChem CID175159660
Molecular FormulaC22H23N2O6S-
Molecular Weight443.50 g/mol
Exact Mass443.13
IUPAC Name—
SMILESCOc1ccc(Cc2cccc([N+](=O)[O-])c2Cc2ccc(OC)cc2)cc1.NS(=O)[O-]
InChIInChI=1S/C22H21NO4.H3NO2S/c1-26-19-10-6-16(7-11-19)14-18-4-3-5-22(23(24)25)21(18)15-17-8-12-20(27-2)13-9-17;1-4(2)3/h3-13H,14-15H2,1-2H3;1H2,(H,2,3)/p-1
InChIKeyASFGBHGKDIIJEG-UHFFFAOYSA-M
XLogP3.53
TPSA127.75 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500443.50
LogP ≤ 53.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'sulfinic_acid', 'substructure': 'N/A'}

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Related Compounds

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CID 59627197
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Frequently Asked Questions

What is the IUPAC name of CID 175159660?
The IUPAC name of CID 175159660 (CID 175159660) is not available.
What is the SMILES notation for CID 175159660?
The canonical SMILES for CID 175159660 is COc1ccc(Cc2cccc([N+](=O)[O-])c2Cc2ccc(OC)cc2)cc1.NS(=O)[O-].
What is the InChIKey of CID 175159660?
The InChIKey is ASFGBHGKDIIJEG-UHFFFAOYSA-M. The full InChI is InChI=1S/C22H21NO4.H3NO2S/c1-26-19-10-6-16(7-11-19)14-18-4-3-5-22(23(24)25)21(18)15-17-8-12-20(27-2)13-9-17;1-4(2)3/h3-13H,14-15H2,1-2H3;1H2,(H,2,3)/p-1.
What are the key properties of CID 175159660?
CID 175159660 has a molecular weight of 443.50 g/mol, XLogP of 3.53, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for CID 175159660 is sourced from PubChem (CID 175159660), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).