CID 59104900

C12H16BO3S — CID 59104900

IUPAC—
SMILESC[B]C(C)(C)S(=O)(=O)c1ccc(C(C)=O)cc1
InChIInChI=1S/C12H16BO3S/c1-9(14)10-5-7-11(8-6-10)17(15,16)12(2,3)13-4/h5-8H,1-4H3
InChIKeyDQGWKPZWFSMYNQ-UHFFFAOYSA-N
MW251.14 g/mol
LogP2.15
Rot. Bonds4

About CID 59104900

CID 59104900 (PubChem CID 59104900) has the molecular formula C12H16BO3S and a molecular weight of 251.14 g/mol.

Molecular Properties

Compound NameCID 59104900
PubChem CID59104900
Molecular FormulaC12H16BO3S
Molecular Weight251.14 g/mol
Exact Mass251.09
IUPAC Name—
SMILESC[B]C(C)(C)S(=O)(=O)c1ccc(C(C)=O)cc1
InChIInChI=1S/C12H16BO3S/c1-9(14)10-5-7-11(8-6-10)17(15,16)12(2,3)13-4/h5-8H,1-4H3
InChIKeyDQGWKPZWFSMYNQ-UHFFFAOYSA-N
XLogP2.15
TPSA51.21 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500251.14
LogP ≤ 52.15
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze CID 59104900 with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

1-(4-tert-butylsulfonylphenyl)ethanone
CID 21402495
1-[4-(2-methylbut-3-en-2-ylsulfonyl)phenyl]ethanone
CID 101488461
4-acetylbenzoic acid;1-(4-acetylphenyl)ethanone;sulfuric acid
CID 167614244
N-(4-acetylphenyl)-4-(trifluoromethylsulfonyl)benzamide
CID 46568918
1-(4-acetylphenyl)ethanone;methane
CID 159515104
amino 4-acetylbenzenesulfonate
CID 174903574
4-acetyl(11C)benzoic acid
CID 11205952
(4-acetylphenyl) 4-tert-butylbenzenesulfonate
CID 26946027
4-acetylbenzenesulfonamide;4-aminobenzenesulfonamide
CID 158952098
2-(4-acetylphenyl)sulfonylacetate
CID 23047728
4-acetyl-N-(1-methoxy-2-methylpropan-2-yl)benzenesulfonamide
CID 115606746
4-acetyl-N-(2-methylpentan-2-yl)benzenesulfonamide
CID 49460708

Frequently Asked Questions

What is the IUPAC name of CID 59104900?
The IUPAC name of CID 59104900 (CID 59104900) is not available.
What is the SMILES notation for CID 59104900?
The canonical SMILES for CID 59104900 is C[B]C(C)(C)S(=O)(=O)c1ccc(C(C)=O)cc1.
What is the InChIKey of CID 59104900?
The InChIKey is DQGWKPZWFSMYNQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16BO3S/c1-9(14)10-5-7-11(8-6-10)17(15,16)12(2,3)13-4/h5-8H,1-4H3.
What are the key properties of CID 59104900?
CID 59104900 has a molecular weight of 251.14 g/mol, XLogP of 2.15, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for CID 59104900 is sourced from PubChem (CID 59104900), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).