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20640-71-5 | Benzoic acid, 2-[(4-amino-9,10-dihydro-9,10-dioxo-3-sulfo-1-anthracenyl)amino]-4-[[2-(sulfooxy)ethyl]sulfonyl]-
CAS No: 20640-71-5 Catalog No: AG002IHI MDL No:
Product Description
Catalog Number:
AG002IHI
Chemical Name:
Benzoic acid, 2-[(4-amino-9,10-dihydro-9,10-dioxo-3-sulfo-1-anthracenyl)amino]-4-[[2-(sulfooxy)ethyl]sulfonyl]-
CAS Number:
20640-71-5
Molecular Formula:
C23H18N2O13S3
Molecular Weight:
626.5896
IUPAC Name:
2-[(4-amino-9,10-dioxo-3-sulfoanthracen-1-yl)amino]-4-(2-sulfooxyethylsulfonyl)benzoic acid
InChI:
InChI=1S/C23H18N2O13S3/c24-20-17(40(32,33)34)10-16(18-19(20)22(27)13-4-2-1-3-12(13)21(18)26)25-15-9-11(5-6-14(15)23(28)29)39(30,31)8-7-38-41(35,36)37/h1-6,9-10,25H,7-8,24H2,(H,28,29)(H,32,33,34)(H,35,36,37)
InChI Key:
IYWVGYTUJOMGIO-UHFFFAOYSA-N
SMILES:
OC(=O)c1ccc(cc1Nc1cc(c(c2c1C(=O)c1ccccc1C2=O)N)S(=O)(=O)O)S(=O)(=O)CCOS(=O)(=O)O
EC Number:
606-591-7
Properties
Complexity:
1360
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
625.997g/mol
Formal Charge:
0
Heavy Atom Count:
41
Hydrogen Bond Acceptor Count:
15
Hydrogen Bond Donor Count:
5
Isotope Atom Count:
0
Molecular Weight:
626.578g/mol
Monoisotopic Mass:
625.997g/mol
Rotatable Bond Count:
9
Topological Polar Surface Area:
287A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
1.3
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