CID 89024956

C9H9BO2S — CID 89024956

IUPAC—
SMILES[B]c1cccc(S(=O)(=O)C2CC2)c1
InChIInChI=1S/C9H9BO2S/c10-7-2-1-3-9(6-7)13(11,12)8-4-5-8/h1-3,6,8H,4-5H2
InChIKeyLCIZTDAGJYEEKL-UHFFFAOYSA-N
MW192.05 g/mol
LogP0.42
Rot. Bonds2

About CID 89024956

CID 89024956 (PubChem CID 89024956) has the molecular formula C9H9BO2S and a molecular weight of 192.05 g/mol.

Molecular Properties

Compound NameCID 89024956
PubChem CID89024956
Molecular FormulaC9H9BO2S
Molecular Weight192.05 g/mol
Exact Mass192.04
IUPAC Name—
SMILES[B]c1cccc(S(=O)(=O)C2CC2)c1
InChIInChI=1S/C9H9BO2S/c10-7-2-1-3-9(6-7)13(11,12)8-4-5-8/h1-3,6,8H,4-5H2
InChIKeyLCIZTDAGJYEEKL-UHFFFAOYSA-N
XLogP0.42
TPSA34.14 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500192.05
LogP ≤ 50.42
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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 89024956?
The IUPAC name of CID 89024956 (CID 89024956) is not available.
What is the SMILES notation for CID 89024956?
The canonical SMILES for CID 89024956 is [B]c1cccc(S(=O)(=O)C2CC2)c1.
What is the InChIKey of CID 89024956?
The InChIKey is LCIZTDAGJYEEKL-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H9BO2S/c10-7-2-1-3-9(6-7)13(11,12)8-4-5-8/h1-3,6,8H,4-5H2.
What are the key properties of CID 89024956?
CID 89024956 has a molecular weight of 192.05 g/mol, XLogP of 0.42, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for CID 89024956 is sourced from PubChem (CID 89024956), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).