CID 67009336

C12H10BO6S2 — CID 67009336

IUPAC—
SMILESCOC(=O)c1ccc(O[B]Oc2ccc(C(=O)OC)s2)s1
InChIInChI=1S/C12H10BO6S2/c1-16-11(14)7-3-5-9(20-7)18-13-19-10-6-4-8(21-10)12(15)17-2/h3-6H,1-2H3
InChIKeyPWGKVXGSJDEWQY-UHFFFAOYSA-N
MW325.15 g/mol
LogP2.37
Rot. Bonds6

About CID 67009336

CID 67009336 (PubChem CID 67009336) has the molecular formula C12H10BO6S2 and a molecular weight of 325.15 g/mol.

Molecular Properties

Compound NameCID 67009336
PubChem CID67009336
Molecular FormulaC12H10BO6S2
Molecular Weight325.15 g/mol
Exact Mass325.00
IUPAC Name—
SMILESCOC(=O)c1ccc(O[B]Oc2ccc(C(=O)OC)s2)s1
InChIInChI=1S/C12H10BO6S2/c1-16-11(14)7-3-5-9(20-7)18-13-19-10-6-4-8(21-10)12(15)17-2/h3-6H,1-2H3
InChIKeyPWGKVXGSJDEWQY-UHFFFAOYSA-N
XLogP2.37
TPSA71.06 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.15
LogP ≤ 52.37
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of CID 67009336?
The IUPAC name of CID 67009336 (CID 67009336) is not available.
What is the SMILES notation for CID 67009336?
The canonical SMILES for CID 67009336 is COC(=O)c1ccc(O[B]Oc2ccc(C(=O)OC)s2)s1.
What is the InChIKey of CID 67009336?
The InChIKey is PWGKVXGSJDEWQY-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H10BO6S2/c1-16-11(14)7-3-5-9(20-7)18-13-19-10-6-4-8(21-10)12(15)17-2/h3-6H,1-2H3.
What are the key properties of CID 67009336?
CID 67009336 has a molecular weight of 325.15 g/mol, XLogP of 2.37, 6 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for CID 67009336 is sourced from PubChem (CID 67009336), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).