CID 140732916

C13H13BNO6S — CID 140732916

IUPAC—
SMILESCOC(=O)c1cc(O[B]O)cn1S(=O)(=O)c1ccc(C)cc1
InChIInChI=1S/C13H13BNO6S/c1-9-3-5-11(6-4-9)22(18,19)15-8-10(21-14-17)7-12(15)13(16)20-2/h3-8,17H,1-2H3
InChIKeyOURYFWWGQPLLER-UHFFFAOYSA-N
MW322.13 g/mol
LogP0.73
Rot. Bonds5

About CID 140732916

CID 140732916 (PubChem CID 140732916) has the molecular formula C13H13BNO6S and a molecular weight of 322.13 g/mol.

Molecular Properties

Compound NameCID 140732916
PubChem CID140732916
Molecular FormulaC13H13BNO6S
Molecular Weight322.13 g/mol
Exact Mass322.06
IUPAC Name—
SMILESCOC(=O)c1cc(O[B]O)cn1S(=O)(=O)c1ccc(C)cc1
InChIInChI=1S/C13H13BNO6S/c1-9-3-5-11(6-4-9)22(18,19)15-8-10(21-14-17)7-12(15)13(16)20-2/h3-8,17H,1-2H3
InChIKeyOURYFWWGQPLLER-UHFFFAOYSA-N
XLogP0.73
TPSA94.83 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.13
LogP ≤ 50.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

methyl 2-(4-methylphenyl)sulfonylpyrazole-3-carboxylate
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methyl 3-chloro-1-(4-methylphenyl)sulfonylindole-6-carboxylate
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methyl 1-(benzenesulfonyl)-4-formylpyrrole-2-carboxylate
CID 20624037
methyl 4-bromo-3-chloro-1-(4-methylphenyl)sulfonylpyrrole-2-carboxylate
CID 155367747
methyl 4-[5-chloro-2-(1,1,1,2,3,3,3-heptadeuteriopropan-2-ylamino)-4-pyridinyl]-1-(4-methylphenyl)sulfonylpyrrole-2-carboxylate
CID 176610453
methyl 4-[5-bromo-1-(2-trimethylsilylethoxymethyl)pyrazolo[5,4-b]pyridin-3-yl]-1-(4-methylphenyl)sulfonylpyrrole-2-carboxylate
CID 140878903
methyl 7-bromo-1-(4-methylphenyl)sulfonylindole-5-carboxylate
CID 139561572
methyl 1-(4-methylphenyl)sulfonylindole-4-carboxylate
CID 10947463
methyl 4-[(E)-2-[1-(4-methylphenyl)sulfonylpyrrol-2-yl]ethenyl]benzoate
CID 102230040
methyl 1-methyl-4-(4-methylphenyl)pyrrole-2-carboxylate
CID 58326664
methyl 1-(4-chlorophenyl)sulfonylpyrrole-2-carboxylate
CID 2741384
methyl 2-amino-2-[1-(4-methylphenyl)sulfonylindol-3-yl]acetate
CID 134818170

Frequently Asked Questions

What is the IUPAC name of CID 140732916?
The IUPAC name of CID 140732916 (CID 140732916) is not available.
What is the SMILES notation for CID 140732916?
The canonical SMILES for CID 140732916 is COC(=O)c1cc(O[B]O)cn1S(=O)(=O)c1ccc(C)cc1.
What is the InChIKey of CID 140732916?
The InChIKey is OURYFWWGQPLLER-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13BNO6S/c1-9-3-5-11(6-4-9)22(18,19)15-8-10(21-14-17)7-12(15)13(16)20-2/h3-8,17H,1-2H3.
What are the key properties of CID 140732916?
CID 140732916 has a molecular weight of 322.13 g/mol, XLogP of 0.73, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for CID 140732916 is sourced from PubChem (CID 140732916), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).