CID 88855992

C9H15BO5S — CID 88855992

IUPAC—
SMILES[B]/C(C)=C/C(C)(C)C(C(=O)OC)S(=O)(=O)O
InChIInChI=1S/C9H15BO5S/c1-6(10)5-9(2,3)7(8(11)15-4)16(12,13)14/h5,7H,1-4H3,(H,12,13,14)/b6-5+
InChIKeyJWTLCSZIONGRGY-AATRIKPKSA-N
MW246.09 g/mol
LogP0.51
Rot. Bonds4

About CID 88855992

CID 88855992 (PubChem CID 88855992) has the molecular formula C9H15BO5S and a molecular weight of 246.09 g/mol.

Molecular Properties

Compound NameCID 88855992
PubChem CID88855992
Molecular FormulaC9H15BO5S
Molecular Weight246.09 g/mol
Exact Mass246.07
IUPAC Name—
SMILES[B]/C(C)=C/C(C)(C)C(C(=O)OC)S(=O)(=O)O
InChIInChI=1S/C9H15BO5S/c1-6(10)5-9(2,3)7(8(11)15-4)16(12,13)14/h5,7H,1-4H3,(H,12,13,14)/b6-5+
InChIKeyJWTLCSZIONGRGY-AATRIKPKSA-N
XLogP0.51
TPSA80.67 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500246.09
LogP ≤ 50.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of CID 88855992?
The IUPAC name of CID 88855992 (CID 88855992) is not available.
What is the SMILES notation for CID 88855992?
The canonical SMILES for CID 88855992 is [B]/C(C)=C/C(C)(C)C(C(=O)OC)S(=O)(=O)O.
What is the InChIKey of CID 88855992?
The InChIKey is JWTLCSZIONGRGY-AATRIKPKSA-N. The full InChI is InChI=1S/C9H15BO5S/c1-6(10)5-9(2,3)7(8(11)15-4)16(12,13)14/h5,7H,1-4H3,(H,12,13,14)/b6-5+.
What are the key properties of CID 88855992?
CID 88855992 has a molecular weight of 246.09 g/mol, XLogP of 0.51, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for CID 88855992 is sourced from PubChem (CID 88855992), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).