CID 88938594

C7H10BNO3S2 — CID 88938594

IUPAC—
SMILES[B]N(CC)S(=O)(=O)c1sccc1OC
InChIInChI=1S/C7H10BNO3S2/c1-3-9(8)14(10,11)7-6(12-2)4-5-13-7/h4-5H,3H2,1-2H3
InChIKeyVCPLJIHITBJTGY-UHFFFAOYSA-N
MW231.11 g/mol
LogP0.85
Rot. Bonds4

About CID 88938594

CID 88938594 (PubChem CID 88938594) has the molecular formula C7H10BNO3S2 and a molecular weight of 231.11 g/mol.

Molecular Properties

Compound NameCID 88938594
PubChem CID88938594
Molecular FormulaC7H10BNO3S2
Molecular Weight231.11 g/mol
Exact Mass231.02
IUPAC Name—
SMILES[B]N(CC)S(=O)(=O)c1sccc1OC
InChIInChI=1S/C7H10BNO3S2/c1-3-9(8)14(10,11)7-6(12-2)4-5-13-7/h4-5H,3H2,1-2H3
InChIKeyVCPLJIHITBJTGY-UHFFFAOYSA-N
XLogP0.85
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500231.11
LogP ≤ 50.85
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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 88938594?
The IUPAC name of CID 88938594 (CID 88938594) is not available.
What is the SMILES notation for CID 88938594?
The canonical SMILES for CID 88938594 is [B]N(CC)S(=O)(=O)c1sccc1OC.
What is the InChIKey of CID 88938594?
The InChIKey is VCPLJIHITBJTGY-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H10BNO3S2/c1-3-9(8)14(10,11)7-6(12-2)4-5-13-7/h4-5H,3H2,1-2H3.
What are the key properties of CID 88938594?
CID 88938594 has a molecular weight of 231.11 g/mol, XLogP of 0.85, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for CID 88938594 is sourced from PubChem (CID 88938594), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).