200,000+ products from a single source!
sales@angenechem.com
72262-58-9 | 1-Benzothiepin-3,5-diol, 2-methyl-4-phenyl-, diacetate
CAS No: 72262-58-9 Catalog No: AG005IGB MDL No:
Product Description
Catalog Number:
AG005IGB
Chemical Name:
1-Benzothiepin-3,5-diol, 2-methyl-4-phenyl-, diacetate
CAS Number:
72262-58-9
Molecular Formula:
C21H22O6S
Molecular Weight:
402.4608
IUPAC Name:
acetic acid;2-methyl-4-phenyl-1-benzothiepine-3,5-diol
InChI:
InChI=1S/C17H14O2S.2C2H4O2/c1-11-16(18)15(12-7-3-2-4-8-12)17(19)13-9-5-6-10-14(13)20-11;2*1-2(3)4/h2-10,18-19H,1H3;2*1H3,(H,3,4)
InChI Key:
WYCBLGNZPAIREG-UHFFFAOYSA-N
SMILES:
OC1=C(C)Sc2c(C(=C1c1ccccc1)O)cccc2.CC(=O)O.CC(=O)O
Properties
Complexity:
463
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
3
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
402.114g/mol
Formal Charge:
0
Heavy Atom Count:
28
Hydrogen Bond Acceptor Count:
7
Hydrogen Bond Donor Count:
4
Isotope Atom Count:
0
Molecular Weight:
402.461g/mol
Monoisotopic Mass:
402.114g/mol
Rotatable Bond Count:
1
Topological Polar Surface Area:
140A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
Related Products
Featured Products
© 2019 Angene International Limited. All rights Reserved.