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694473-93-3 | 4-[(1,1,3-trioxo-2,3-dihydro-1,2-benzothiazol-2-yl)methyl]benzoic acid
CAS No: 694473-93-3 Catalog No: AG019L4A MDL No:MFCD04213399
Product Description
Catalog Number:
AG019L4A
Chemical Name:
4-[(1,1,3-trioxo-2,3-dihydro-1,2-benzothiazol-2-yl)methyl]benzoic acid
CAS Number:
694473-93-3
Molecular Formula:
C15H11NO5S
Molecular Weight:
317.3165
MDL Number:
MFCD04213399
IUPAC Name:
4-[(1,1,3-trioxo-1,2-benzothiazol-2-yl)methyl]benzoic acid
InChI:
InChI=1S/C15H11NO5S/c17-14-12-3-1-2-4-13(12)22(20,21)16(14)9-10-5-7-11(8-6-10)15(18)19/h1-8H,9H2,(H,18,19)
InChI Key:
SZXYUCMJXHGNGH-UHFFFAOYSA-N
SMILES:
OC(=O)c1ccc(cc1)CN1C(=O)c2c(S1(=O)=O)cccc2
Properties
Complexity:
559
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
317.036g/mol
Formal Charge:
0
Heavy Atom Count:
22
Hydrogen Bond Acceptor Count:
5
Hydrogen Bond Donor Count:
1
Isotope Atom Count:
0
Molecular Weight:
317.315g/mol
Monoisotopic Mass:
317.036g/mol
Rotatable Bond Count:
3
Topological Polar Surface Area:
100A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
1.6
Literature
| Title | Journal |
|---|---|
| Microsphere-based protease assays and screening application for lethal factor and factor Xa. | Cytometry. Part A : the journal of the International Society for Analytical Cytology 20060501 |
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