CID 123628682

C11H15BClNO4S — CID 123628682

IUPAC—
SMILES[B]C(C(=O)OCC)C(OC(C)(C)O)c1cnc(Cl)s1
InChIInChI=1S/C11H15BClNO4S/c1-4-17-9(15)7(12)8(18-11(2,3)16)6-5-14-10(13)19-6/h5,7-8,16H,4H2,1-3H3
InChIKeyJEWAYIAYGKTEJK-UHFFFAOYSA-N
MW303.58 g/mol
LogP2.10
Rot. Bonds6

About CID 123628682

CID 123628682 (PubChem CID 123628682) has the molecular formula C11H15BClNO4S and a molecular weight of 303.58 g/mol.

Molecular Properties

Compound NameCID 123628682
PubChem CID123628682
Molecular FormulaC11H15BClNO4S
Molecular Weight303.58 g/mol
Exact Mass303.05
IUPAC Name—
SMILES[B]C(C(=O)OCC)C(OC(C)(C)O)c1cnc(Cl)s1
InChIInChI=1S/C11H15BClNO4S/c1-4-17-9(15)7(12)8(18-11(2,3)16)6-5-14-10(13)19-6/h5,7-8,16H,4H2,1-3H3
InChIKeyJEWAYIAYGKTEJK-UHFFFAOYSA-N
XLogP2.10
TPSA68.65 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.58
LogP ≤ 52.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of CID 123628682?
The IUPAC name of CID 123628682 (CID 123628682) is not available.
What is the SMILES notation for CID 123628682?
The canonical SMILES for CID 123628682 is [B]C(C(=O)OCC)C(OC(C)(C)O)c1cnc(Cl)s1.
What is the InChIKey of CID 123628682?
The InChIKey is JEWAYIAYGKTEJK-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H15BClNO4S/c1-4-17-9(15)7(12)8(18-11(2,3)16)6-5-14-10(13)19-6/h5,7-8,16H,4H2,1-3H3.
What are the key properties of CID 123628682?
CID 123628682 has a molecular weight of 303.58 g/mol, XLogP of 2.10, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for CID 123628682 is sourced from PubChem (CID 123628682), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).