CID 157320836

C12H13B3O5S — CID 157320836

IUPAC—
SMILES[B]Cc1cc(C[B])c(C[B])c(C(=O)OCCS(=O)(=O)O)c1
InChIInChI=1S/C12H13B3O5S/c13-5-8-3-9(6-14)11(7-15)10(4-8)12(16)20-1-2-21(17,18)19/h3-4H,1-2,5-7H2,(H,17,18,19)
InChIKeyJQDSEUBOZKISIH-UHFFFAOYSA-N
MW301.73 g/mol
LogP-0.26
Rot. Bonds7

About CID 157320836

CID 157320836 (PubChem CID 157320836) has the molecular formula C12H13B3O5S and a molecular weight of 301.73 g/mol.

Molecular Properties

Compound NameCID 157320836
PubChem CID157320836
Molecular FormulaC12H13B3O5S
Molecular Weight301.73 g/mol
Exact Mass302.08
IUPAC Name—
SMILES[B]Cc1cc(C[B])c(C[B])c(C(=O)OCCS(=O)(=O)O)c1
InChIInChI=1S/C12H13B3O5S/c13-5-8-3-9(6-14)11(7-15)10(4-8)12(16)20-1-2-21(17,18)19/h3-4H,1-2,5-7H2,(H,17,18,19)
InChIKeyJQDSEUBOZKISIH-UHFFFAOYSA-N
XLogP-0.26
TPSA80.67 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.73
LogP ≤ 5-0.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', '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 157320836?
The IUPAC name of CID 157320836 (CID 157320836) is not available.
What is the SMILES notation for CID 157320836?
The canonical SMILES for CID 157320836 is [B]Cc1cc(C[B])c(C[B])c(C(=O)OCCS(=O)(=O)O)c1.
What is the InChIKey of CID 157320836?
The InChIKey is JQDSEUBOZKISIH-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13B3O5S/c13-5-8-3-9(6-14)11(7-15)10(4-8)12(16)20-1-2-21(17,18)19/h3-4H,1-2,5-7H2,(H,17,18,19).
What are the key properties of CID 157320836?
CID 157320836 has a molecular weight of 301.73 g/mol, XLogP of -0.26, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for CID 157320836 is sourced from PubChem (CID 157320836), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).