CID 88904816

C18H12BNO2S — CID 88904816

IUPAC—
SMILES[B]c1cccc2c3ccccc3n(S(=O)(=O)c3ccccc3)c12
InChIInChI=1S/C18H12BNO2S/c19-16-11-6-10-15-14-9-4-5-12-17(14)20(18(15)16)23(21,22)13-7-2-1-3-8-13/h1-12H
InChIKeyKNOJEODEMKZOOY-UHFFFAOYSA-N
MW317.18 g/mol
LogP2.83
Rot. Bonds2

About CID 88904816

CID 88904816 (PubChem CID 88904816) has the molecular formula C18H12BNO2S and a molecular weight of 317.18 g/mol.

Molecular Properties

Compound NameCID 88904816
PubChem CID88904816
Molecular FormulaC18H12BNO2S
Molecular Weight317.18 g/mol
Exact Mass317.07
IUPAC Name—
SMILES[B]c1cccc2c3ccccc3n(S(=O)(=O)c3ccccc3)c12
InChIInChI=1S/C18H12BNO2S/c19-16-11-6-10-15-14-9-4-5-12-17(14)20(18(15)16)23(21,22)13-7-2-1-3-8-13/h1-12H
InChIKeyKNOJEODEMKZOOY-UHFFFAOYSA-N
XLogP2.83
TPSA39.07 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.18
LogP ≤ 52.83
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

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CID 50936650
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1-(benzenesulfonyl)-2-chloro-3-ethylindole
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Frequently Asked Questions

What is the IUPAC name of CID 88904816?
The IUPAC name of CID 88904816 (CID 88904816) is not available.
What is the SMILES notation for CID 88904816?
The canonical SMILES for CID 88904816 is [B]c1cccc2c3ccccc3n(S(=O)(=O)c3ccccc3)c12.
What is the InChIKey of CID 88904816?
The InChIKey is KNOJEODEMKZOOY-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H12BNO2S/c19-16-11-6-10-15-14-9-4-5-12-17(14)20(18(15)16)23(21,22)13-7-2-1-3-8-13/h1-12H.
What are the key properties of CID 88904816?
CID 88904816 has a molecular weight of 317.18 g/mol, XLogP of 2.83, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for CID 88904816 is sourced from PubChem (CID 88904816), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).