CID 88939017

C7H15BNO4S — CID 88939017

IUPAC—
SMILESCO[B]N1CCC(OS(C)(=O)=O)CC1
InChIInChI=1S/C7H15BNO4S/c1-12-8-9-5-3-7(4-6-9)13-14(2,10)11/h7H,3-6H2,1-2H3
InChIKeyKZKLJHALHICHEV-UHFFFAOYSA-N
MW220.08 g/mol
LogP-0.39
Rot. Bonds4

About CID 88939017

CID 88939017 (PubChem CID 88939017) has the molecular formula C7H15BNO4S and a molecular weight of 220.08 g/mol.

Molecular Properties

Compound NameCID 88939017
PubChem CID88939017
Molecular FormulaC7H15BNO4S
Molecular Weight220.08 g/mol
Exact Mass220.08
IUPAC Name—
SMILESCO[B]N1CCC(OS(C)(=O)=O)CC1
InChIInChI=1S/C7H15BNO4S/c1-12-8-9-5-3-7(4-6-9)13-14(2,10)11/h7H,3-6H2,1-2H3
InChIKeyKZKLJHALHICHEV-UHFFFAOYSA-N
XLogP-0.39
TPSA55.84 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500220.08
LogP ≤ 5-0.39
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of CID 88939017?
The IUPAC name of CID 88939017 (CID 88939017) is not available.
What is the SMILES notation for CID 88939017?
The canonical SMILES for CID 88939017 is CO[B]N1CCC(OS(C)(=O)=O)CC1.
What is the InChIKey of CID 88939017?
The InChIKey is KZKLJHALHICHEV-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H15BNO4S/c1-12-8-9-5-3-7(4-6-9)13-14(2,10)11/h7H,3-6H2,1-2H3.
What are the key properties of CID 88939017?
CID 88939017 has a molecular weight of 220.08 g/mol, XLogP of -0.39, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for CID 88939017 is sourced from PubChem (CID 88939017), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).