CID 59436624

C7H8BNO3SW — CID 59436624

IUPAC—
SMILES[B]Oc1ccc(S(=O)(=O)NC)cc1.[W]
InChIInChI=1S/C7H8BNO3S.W/c1-9-13(10,11)7-4-2-6(12-8)3-5-7;/h2-5,9H,1H3;
InChIKeyNZPOXPPJSXGUOR-UHFFFAOYSA-N
MW380.86 g/mol
LogP0.05
Rot. Bonds3

About CID 59436624

CID 59436624 (PubChem CID 59436624) has the molecular formula C7H8BNO3SW and a molecular weight of 380.86 g/mol.

Molecular Properties

Compound NameCID 59436624
PubChem CID59436624
Molecular FormulaC7H8BNO3SW
Molecular Weight380.86 g/mol
Exact Mass380.98
IUPAC Name—
SMILES[B]Oc1ccc(S(=O)(=O)NC)cc1.[W]
InChIInChI=1S/C7H8BNO3S.W/c1-9-13(10,11)7-4-2-6(12-8)3-5-7;/h2-5,9H,1H3;
InChIKeyNZPOXPPJSXGUOR-UHFFFAOYSA-N
XLogP0.05
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.86
LogP ≤ 50.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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 59436624?
The IUPAC name of CID 59436624 (CID 59436624) is not available.
What is the SMILES notation for CID 59436624?
The canonical SMILES for CID 59436624 is [B]Oc1ccc(S(=O)(=O)NC)cc1.[W].
What is the InChIKey of CID 59436624?
The InChIKey is NZPOXPPJSXGUOR-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H8BNO3S.W/c1-9-13(10,11)7-4-2-6(12-8)3-5-7;/h2-5,9H,1H3;.
What are the key properties of CID 59436624?
CID 59436624 has a molecular weight of 380.86 g/mol, XLogP of 0.05, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for CID 59436624 is sourced from PubChem (CID 59436624), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).