CID 87411557

C11H15BNO4S — CID 87411557

IUPAC—
SMILESO=S(=O)(O[B]Oc1ccccc1)C1CCNCC1
InChIInChI=1S/C11H15BNO4S/c14-18(15,11-6-8-13-9-7-11)17-12-16-10-4-2-1-3-5-10/h1-5,11,13H,6-9H2
InChIKeyGTINEDGUELRGKT-UHFFFAOYSA-N
MW268.12 g/mol
LogP0.70
Rot. Bonds5

About CID 87411557

CID 87411557 (PubChem CID 87411557) has the molecular formula C11H15BNO4S and a molecular weight of 268.12 g/mol.

Molecular Properties

Compound NameCID 87411557
PubChem CID87411557
Molecular FormulaC11H15BNO4S
Molecular Weight268.12 g/mol
Exact Mass268.08
IUPAC Name—
SMILESO=S(=O)(O[B]Oc1ccccc1)C1CCNCC1
InChIInChI=1S/C11H15BNO4S/c14-18(15,11-6-8-13-9-7-11)17-12-16-10-4-2-1-3-5-10/h1-5,11,13H,6-9H2
InChIKeyGTINEDGUELRGKT-UHFFFAOYSA-N
XLogP0.70
TPSA64.63 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.12
LogP ≤ 50.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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 87411557?
The IUPAC name of CID 87411557 (CID 87411557) is not available.
What is the SMILES notation for CID 87411557?
The canonical SMILES for CID 87411557 is O=S(=O)(O[B]Oc1ccccc1)C1CCNCC1.
What is the InChIKey of CID 87411557?
The InChIKey is GTINEDGUELRGKT-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H15BNO4S/c14-18(15,11-6-8-13-9-7-11)17-12-16-10-4-2-1-3-5-10/h1-5,11,13H,6-9H2.
What are the key properties of CID 87411557?
CID 87411557 has a molecular weight of 268.12 g/mol, XLogP of 0.70, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for CID 87411557 is sourced from PubChem (CID 87411557), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).