CID 170845690

C20H18KN2O6S — CID 170845690

IUPAC—
SMILESO=S(=O)(O)OCCOc1ccc(/N=N/c2cc(-c3ccccc3)ccc2O)cc1.[K]
InChIInChI=1S/C20H18N2O6S.K/c23-20-11-6-16(15-4-2-1-3-5-15)14-19(20)22-21-17-7-9-18(10-8-17)27-12-13-28-29(24,25)26;/h1-11,14,23H,12-13H2,(H,24,25,26);/b22-21+;
InChIKeyVIQJZJQGIPNBLS-QUABFQRHSA-N
MW453.54 g/mol
LogP4.29
Rot. Bonds8

About CID 170845690

CID 170845690 (PubChem CID 170845690) has the molecular formula C20H18KN2O6S and a molecular weight of 453.54 g/mol.

Molecular Properties

Compound NameCID 170845690
PubChem CID170845690
Molecular FormulaC20H18KN2O6S
Molecular Weight453.54 g/mol
Exact Mass453.05
IUPAC Name—
SMILESO=S(=O)(O)OCCOc1ccc(/N=N/c2cc(-c3ccccc3)ccc2O)cc1.[K]
InChIInChI=1S/C20H18N2O6S.K/c23-20-11-6-16(15-4-2-1-3-5-15)14-19(20)22-21-17-7-9-18(10-8-17)27-12-13-28-29(24,25)26;/h1-11,14,23H,12-13H2,(H,24,25,26);/b22-21+;
InChIKeyVIQJZJQGIPNBLS-QUABFQRHSA-N
XLogP4.29
TPSA117.78 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500453.54
LogP ≤ 54.29
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of CID 170845690?
The IUPAC name of CID 170845690 (CID 170845690) is not available.
What is the SMILES notation for CID 170845690?
The canonical SMILES for CID 170845690 is O=S(=O)(O)OCCOc1ccc(/N=N/c2cc(-c3ccccc3)ccc2O)cc1.[K].
What is the InChIKey of CID 170845690?
The InChIKey is VIQJZJQGIPNBLS-QUABFQRHSA-N. The full InChI is InChI=1S/C20H18N2O6S.K/c23-20-11-6-16(15-4-2-1-3-5-15)14-19(20)22-21-17-7-9-18(10-8-17)27-12-13-28-29(24,25)26;/h1-11,14,23H,12-13H2,(H,24,25,26);/b22-21+;.
What are the key properties of CID 170845690?
CID 170845690 has a molecular weight of 453.54 g/mol, XLogP of 4.29, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for CID 170845690 is sourced from PubChem (CID 170845690), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).