CID 173388656

C7H9BiNO8S2 — CID 173388656

IUPAC—
SMILESO.O=C1NS(=O)(=O)c2ccccc21.O=S(=O)(O)O.[Bi]
InChIInChI=1S/C7H5NO3S.Bi.H2O4S.H2O/c9-7-5-3-1-2-4-6(5)12(10,11)8-7;;1-5(2,3)4;/h1-4H,(H,8,9);;(H2,1,2,3,4);1H2
InChIKeyWEBQJCDKTDMJCF-UHFFFAOYSA-N
MW508.26 g/mol
LogP-1.74
Rot. Bonds

About CID 173388656

CID 173388656 (PubChem CID 173388656) has the molecular formula C7H9BiNO8S2 and a molecular weight of 508.26 g/mol.

Molecular Properties

Compound NameCID 173388656
PubChem CID173388656
Molecular FormulaC7H9BiNO8S2
Molecular Weight508.26 g/mol
Exact Mass507.96
IUPAC Name—
SMILESO.O=C1NS(=O)(=O)c2ccccc21.O=S(=O)(O)O.[Bi]
InChIInChI=1S/C7H5NO3S.Bi.H2O4S.H2O/c9-7-5-3-1-2-4-6(5)12(10,11)8-7;;1-5(2,3)4;/h1-4H,(H,8,9);;(H2,1,2,3,4);1H2
InChIKeyWEBQJCDKTDMJCF-UHFFFAOYSA-N
XLogP-1.74
TPSA169.34 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds
Heavy Atoms19
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500508.26
LogP ≤ 5-1.74
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Related Compounds

1,1-dioxo-1,2-benzothiazol-3-one;hydrate
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tris(1,1-dioxo-1,2-benzothiazol-3-one);iron;hydrate
CID 66878202
sodium;1,1-dioxo-1,2-benzothiazol-3-one;hydrate
CID 18324648
CID 67677158
CID 67677158
1,1-dioxo-1,2-benzothiazol-3-one;hydron
CID 135264124
1,1-dioxo-1,2-benzothiazol-3-one;iron
CID 175330188
1,2-Benzothiazol-3(2H)-one 1,1-dioxide disodium salt
CID 69118459
copper(1+);1,1-dioxo-1,2-benzothiazol-3-one
CID 23615957
zinc;1,1-dioxo-1,2-benzothiazol-3-one;sulfate
CID 174966585
1,1-dioxo-1,2-benzothiazol-3-one;iron;zinc
CID 175249806
pentacosasodium;1,1-dioxo-1,2-benzothiazol-3-one;hydride
CID 173439945
CID 174881995
CID 174881995

Frequently Asked Questions

What is the IUPAC name of CID 173388656?
The IUPAC name of CID 173388656 (CID 173388656) is not available.
What is the SMILES notation for CID 173388656?
The canonical SMILES for CID 173388656 is O.O=C1NS(=O)(=O)c2ccccc21.O=S(=O)(O)O.[Bi].
What is the InChIKey of CID 173388656?
The InChIKey is WEBQJCDKTDMJCF-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H5NO3S.Bi.H2O4S.H2O/c9-7-5-3-1-2-4-6(5)12(10,11)8-7;;1-5(2,3)4;/h1-4H,(H,8,9);;(H2,1,2,3,4);1H2.
What are the key properties of CID 173388656?
CID 173388656 has a molecular weight of 508.26 g/mol, XLogP of -1.74, 0 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for CID 173388656 is sourced from PubChem (CID 173388656), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).