CID 89136185

C11H13BO4S — CID 89136185

IUPAC—
SMILES[B]c1ccc(OC)c(/C=C/S(=O)(=O)OCC)c1
InChIInChI=1S/C11H13BO4S/c1-3-16-17(13,14)7-6-9-8-10(12)4-5-11(9)15-2/h4-8H,3H2,1-2H3/b7-6+
InChIKeyGSTGTRDRHVBNJN-VOTSOKGWSA-N
MW252.10 g/mol
LogP0.83
Rot. Bonds5

About CID 89136185

CID 89136185 (PubChem CID 89136185) has the molecular formula C11H13BO4S and a molecular weight of 252.10 g/mol.

Molecular Properties

Compound NameCID 89136185
PubChem CID89136185
Molecular FormulaC11H13BO4S
Molecular Weight252.10 g/mol
Exact Mass252.06
IUPAC Name—
SMILES[B]c1ccc(OC)c(/C=C/S(=O)(=O)OCC)c1
InChIInChI=1S/C11H13BO4S/c1-3-16-17(13,14)7-6-9-8-10(12)4-5-11(9)15-2/h4-8H,3H2,1-2H3/b7-6+
InChIKeyGSTGTRDRHVBNJN-VOTSOKGWSA-N
XLogP0.83
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.10
LogP ≤ 50.83
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of CID 89136185?
The IUPAC name of CID 89136185 (CID 89136185) is not available.
What is the SMILES notation for CID 89136185?
The canonical SMILES for CID 89136185 is [B]c1ccc(OC)c(/C=C/S(=O)(=O)OCC)c1.
What is the InChIKey of CID 89136185?
The InChIKey is GSTGTRDRHVBNJN-VOTSOKGWSA-N. The full InChI is InChI=1S/C11H13BO4S/c1-3-16-17(13,14)7-6-9-8-10(12)4-5-11(9)15-2/h4-8H,3H2,1-2H3/b7-6+.
What are the key properties of CID 89136185?
CID 89136185 has a molecular weight of 252.10 g/mol, XLogP of 0.83, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for CID 89136185 is sourced from PubChem (CID 89136185), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).