CID 158093479

C11H13B3O4S — CID 158093479

IUPAC—
SMILES[B]Cc1cc(C[B])c(OCCS(=O)(=O)O)c(C[B])c1
InChIInChI=1S/C11H13B3O4S/c12-5-8-3-9(6-13)11(10(4-8)7-14)18-1-2-19(15,16)17/h3-4H,1-2,5-7H2,(H,15,16,17)
InChIKeyWQBVJTGKUMZGCS-UHFFFAOYSA-N
MW273.72 g/mol
LogP-0.04
Rot. Bonds7

About CID 158093479

CID 158093479 (PubChem CID 158093479) has the molecular formula C11H13B3O4S and a molecular weight of 273.72 g/mol.

Molecular Properties

Compound NameCID 158093479
PubChem CID158093479
Molecular FormulaC11H13B3O4S
Molecular Weight273.72 g/mol
Exact Mass274.08
IUPAC Name—
SMILES[B]Cc1cc(C[B])c(OCCS(=O)(=O)O)c(C[B])c1
InChIInChI=1S/C11H13B3O4S/c12-5-8-3-9(6-13)11(10(4-8)7-14)18-1-2-19(15,16)17/h3-4H,1-2,5-7H2,(H,15,16,17)
InChIKeyWQBVJTGKUMZGCS-UHFFFAOYSA-N
XLogP-0.04
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500273.72
LogP ≤ 5-0.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of CID 158093479?
The IUPAC name of CID 158093479 (CID 158093479) is not available.
What is the SMILES notation for CID 158093479?
The canonical SMILES for CID 158093479 is [B]Cc1cc(C[B])c(OCCS(=O)(=O)O)c(C[B])c1.
What is the InChIKey of CID 158093479?
The InChIKey is WQBVJTGKUMZGCS-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13B3O4S/c12-5-8-3-9(6-13)11(10(4-8)7-14)18-1-2-19(15,16)17/h3-4H,1-2,5-7H2,(H,15,16,17).
What are the key properties of CID 158093479?
CID 158093479 has a molecular weight of 273.72 g/mol, XLogP of -0.04, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for CID 158093479 is sourced from PubChem (CID 158093479), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).