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113661-85-1 | Acetic acid, [(1-methoxynaphthalenyl)thio]- (9CI)
CAS No: 113661-85-1 Catalog No: AG00098Q MDL No:
Product Description
Catalog Number:
AG00098Q
Chemical Name:
Acetic acid, [(1-methoxynaphthalenyl)thio]- (9CI)
CAS Number:
113661-85-1
Molecular Formula:
C13H12O3S
Molecular Weight:
248.2976
IUPAC Name:
2-(1-methoxynaphthalen-2-yl)sulfanylacetic acid
InChI:
InChI=1S/C13H12O3S/c1-16-13-10-5-3-2-4-9(10)6-7-11(13)17-8-12(14)15/h2-7H,8H2,1H3,(H,14,15)
InChI Key:
RBHQIYIHQNSNBS-UHFFFAOYSA-N
SMILES:
COc1c(SCC(=O)O)ccc2c1cccc2
Properties
Complexity:
269
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
248.051g/mol
Formal Charge:
0
Heavy Atom Count:
17
Hydrogen Bond Acceptor Count:
4
Hydrogen Bond Donor Count:
1
Isotope Atom Count:
0
Molecular Weight:
248.296g/mol
Monoisotopic Mass:
248.051g/mol
Rotatable Bond Count:
4
Topological Polar Surface Area:
71.8A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
3.2
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