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127906-30-3 | 1,2-Benzenediol, 4-[[2-[(dimethylamino)methyl]phenyl]thio]-, (2Z)-2-butenedioate (1:1) (salt) (9CI)
CAS No: 127906-30-3 Catalog No: AG000XK3 MDL No:
Product Description
Catalog Number:
AG000XK3
Chemical Name:
1,2-Benzenediol, 4-[[2-[(dimethylamino)methyl]phenyl]thio]-, (2Z)-2-butenedioate (1:1) (salt) (9CI)
CAS Number:
127906-30-3
Molecular Formula:
C19H23NO6S
Molecular Weight:
393.4540
IUPAC Name:
(E)-but-2-enedioic acid;4-[2-[(dimethylamino)methyl]phenyl]sulfanylbenzene-1,2-diol
InChI:
InChI=1S/C15H17NO2S.C4H4O4/c1-16(2)10-11-5-3-4-6-15(11)19-12-7-8-13(17)14(18)9-12;5-3(6)1-2-4(7)8/h3-9,17-18H,10H2,1-2H3;1-2H,(H,5,6)(H,7,8)/b;2-1+
InChI Key:
ADBUBJFAFBGQIB-WLHGVMLRSA-N
SMILES:
CN(Cc1ccccc1Sc1ccc(c(c1)O)O)C.OC(=O)CCC(=O)O
Properties
Complexity:
394
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
2
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
1
Exact Mass:
391.109g/mol
Formal Charge:
0
Heavy Atom Count:
27
Hydrogen Bond Acceptor Count:
8
Hydrogen Bond Donor Count:
4
Isotope Atom Count:
0
Molecular Weight:
391.438g/mol
Monoisotopic Mass:
391.109g/mol
Rotatable Bond Count:
6
Topological Polar Surface Area:
144A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
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