CID 67152752

C12H10BO4S2 — CID 67152752

IUPAC—
SMILESCC(=O)c1ccc(O[B]Oc2ccc(C(C)=O)s2)s1
InChIInChI=1S/C12H10BO4S2/c1-7(14)9-3-5-11(18-9)16-13-17-12-6-4-10(19-12)8(2)15/h3-6H,1-2H3
InChIKeyQLZZRVVLHHCICE-UHFFFAOYSA-N
MW293.15 g/mol
LogP3.21
Rot. Bonds6

About CID 67152752

CID 67152752 (PubChem CID 67152752) has the molecular formula C12H10BO4S2 and a molecular weight of 293.15 g/mol.

Molecular Properties

Compound NameCID 67152752
PubChem CID67152752
Molecular FormulaC12H10BO4S2
Molecular Weight293.15 g/mol
Exact Mass293.01
IUPAC Name—
SMILESCC(=O)c1ccc(O[B]Oc2ccc(C(C)=O)s2)s1
InChIInChI=1S/C12H10BO4S2/c1-7(14)9-3-5-11(18-9)16-13-17-12-6-4-10(19-12)8(2)15/h3-6H,1-2H3
InChIKeyQLZZRVVLHHCICE-UHFFFAOYSA-N
XLogP3.21
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500293.15
LogP ≤ 53.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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 67152752?
The IUPAC name of CID 67152752 (CID 67152752) is not available.
What is the SMILES notation for CID 67152752?
The canonical SMILES for CID 67152752 is CC(=O)c1ccc(O[B]Oc2ccc(C(C)=O)s2)s1.
What is the InChIKey of CID 67152752?
The InChIKey is QLZZRVVLHHCICE-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H10BO4S2/c1-7(14)9-3-5-11(18-9)16-13-17-12-6-4-10(19-12)8(2)15/h3-6H,1-2H3.
What are the key properties of CID 67152752?
CID 67152752 has a molecular weight of 293.15 g/mol, XLogP of 3.21, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for CID 67152752 is sourced from PubChem (CID 67152752), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).