CID 88513820

C18H14BiO8S2 — CID 88513820

IUPAC—
SMILESO=C([O-])/C=C/S(=O)(=O)c1ccccc1.O=C([O-])/C=C/S(=O)(=O)c1ccccc1.[Bi+2]
InChIInChI=1S/2C9H8O4S.Bi/c2*10-9(11)6-7-14(12,13)8-4-2-1-3-5-8;/h2*1-7H,(H,10,11);/q;;+2/p-2/b2*7-6+;
InChIKeyACWGXQPESVRJRS-RWUXNGIBSA-L
MW631.42 g/mol
LogP-0.93
Rot. Bonds6

About CID 88513820

CID 88513820 (PubChem CID 88513820) has the molecular formula C18H14BiO8S2 and a molecular weight of 631.42 g/mol.

Molecular Properties

Compound NameCID 88513820
PubChem CID88513820
Molecular FormulaC18H14BiO8S2
Molecular Weight631.42 g/mol
Exact Mass630.99
IUPAC Name—
SMILESO=C([O-])/C=C/S(=O)(=O)c1ccccc1.O=C([O-])/C=C/S(=O)(=O)c1ccccc1.[Bi+2]
InChIInChI=1S/2C9H8O4S.Bi/c2*10-9(11)6-7-14(12,13)8-4-2-1-3-5-8;/h2*1-7H,(H,10,11);/q;;+2/p-2/b2*7-6+;
InChIKeyACWGXQPESVRJRS-RWUXNGIBSA-L
XLogP-0.93
TPSA148.54 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500631.42
LogP ≤ 5-0.93
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of CID 88513820?
The IUPAC name of CID 88513820 (CID 88513820) is not available.
What is the SMILES notation for CID 88513820?
The canonical SMILES for CID 88513820 is O=C([O-])/C=C/S(=O)(=O)c1ccccc1.O=C([O-])/C=C/S(=O)(=O)c1ccccc1.[Bi+2].
What is the InChIKey of CID 88513820?
The InChIKey is ACWGXQPESVRJRS-RWUXNGIBSA-L. The full InChI is InChI=1S/2C9H8O4S.Bi/c2*10-9(11)6-7-14(12,13)8-4-2-1-3-5-8;/h2*1-7H,(H,10,11);/q;;+2/p-2/b2*7-6+;.
What are the key properties of CID 88513820?
CID 88513820 has a molecular weight of 631.42 g/mol, XLogP of -0.93, 6 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for CID 88513820 is sourced from PubChem (CID 88513820), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).