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139400-41-2 | Benzoic acid, 2-(aminosulfonyl)-, compd. with N,N-diethylethanamine (1:1)
CAS No: 139400-41-2 Catalog No: AG001AYT MDL No:
Product Description
Catalog Number:
AG001AYT
Chemical Name:
Benzoic acid, 2-(aminosulfonyl)-, compd. with N,N-diethylethanamine (1:1)
CAS Number:
139400-41-2
Molecular Formula:
C13H22N2O4S
Molecular Weight:
302.3898
IUPAC Name:
N,N-diethylethanamine;2-sulfamoylbenzoic acid
InChI:
InChI=1S/C7H7NO4S.C6H15N/c8-13(11,12)6-4-2-1-3-5(6)7(9)10;1-4-7(5-2)6-3/h1-4H,(H,9,10)(H2,8,11,12);4-6H2,1-3H3
InChI Key:
MUBFZYVGLINOFK-UHFFFAOYSA-N
SMILES:
OC(=O)c1ccccc1S(=O)(=O)N.CCN(CC)CC
Properties
Complexity:
318
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
2
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
302.13g/mol
Formal Charge:
0
Heavy Atom Count:
20
Hydrogen Bond Acceptor Count:
6
Hydrogen Bond Donor Count:
2
Isotope Atom Count:
0
Molecular Weight:
302.389g/mol
Monoisotopic Mass:
302.13g/mol
Rotatable Bond Count:
5
Topological Polar Surface Area:
109A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
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