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87975-13-1 | Ethanesulfonic acid, 1-bromo-2-[(phenylmethyl)amino]-, phenyl ester
CAS No: 87975-13-1 Catalog No: AG004IF5 MDL No:
Product Description
Catalog Number:
AG004IF5
Chemical Name:
Ethanesulfonic acid, 1-bromo-2-[(phenylmethyl)amino]-, phenyl ester
CAS Number:
87975-13-1
Molecular Formula:
C15H16BrNO3S
Molecular Weight:
370.2614
IUPAC Name:
phenyl 2-(benzylamino)-1-bromoethanesulfonate
InChI:
InChI=1S/C15H16BrNO3S/c16-15(12-17-11-13-7-3-1-4-8-13)21(18,19)20-14-9-5-2-6-10-14/h1-10,15,17H,11-12H2
InChI Key:
FFJPABUMWPWVCR-UHFFFAOYSA-N
SMILES:
BrC(S(=O)(=O)Oc1ccccc1)CNCc1ccccc1
Properties
Complexity:
384
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
369.003g/mol
Formal Charge:
0
Heavy Atom Count:
21
Hydrogen Bond Acceptor Count:
4
Hydrogen Bond Donor Count:
1
Isotope Atom Count:
0
Molecular Weight:
370.261g/mol
Monoisotopic Mass:
369.003g/mol
Rotatable Bond Count:
7
Topological Polar Surface Area:
63.8A^2
Undefined Atom Stereocenter Count:
1
Undefined Bond Stereocenter Count:
0
XLogP3:
3.5
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