UCSF

ZINC00162011

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Substance Information

In ZINC since Heavy atoms Benign functionality
July 23rd, 2004 11 Yes

Popular Name: 1-benzothiophene 1,1-dioxide 1-benzothiophene 1,1-dioxide

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CAS Number: 825-44-5

Download: MOL2 SDF SMILES Flexibase

Physical Representations

Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 1.26 2.14 -11.45 0 2 0 34 166.201 0 ↓

Vendor Notes

Note Type Comments Provided By
Melting_Point 137-138? Alfa-Aesar
Melting_Point 137-138° Alfa-Aesar
Mp [°C] 138 - 142 Acros Organics
MP 141 - 143 Enamine Building Blocks
MP 141...143 Enamine Building Blocks
purity 9.500000000000000e+001 Enamine Building Blocks Enamine Building Blocks
Purity 95%+ Fluorochem
PUBCHEM_PATENT_ID EP0610021A1; EP0627221A3; EP0653208A2; EP0653208A3; EP0655246A1; EP0659409A3; EP0721778A2; EP0773026A2; EP0790825A1; EP0806423A1; US5340826; US5393762; US5750535; US5854262; US5990125; WO1994013663A1; WO1996014845A1; WO2000066562A1 IBM Patent Data
S phrase S24/25: Avoid contact with skin and eyes. Acros Organics

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Analogs ( Draw Identity 99% 90% 80% 70% )

No pre-computed analogs available. Try a structural similarity search.