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80568-44-1 | 2-MERCAPTO-4-METHOXYBENZOIC ACID
CAS No: 80568-44-1 Catalog No: AG005KJ5 MDL No:MFCD09261023
Product Description
Catalog Number:
AG005KJ5
Chemical Name:
2-MERCAPTO-4-METHOXYBENZOIC ACID
CAS Number:
80568-44-1
Molecular Formula:
C8H8O3S
Molecular Weight:
184.2123
MDL Number:
MFCD09261023
IUPAC Name:
4-methoxy-2-sulfanylbenzoic acid
InChI:
InChI=1S/C8H8O3S/c1-11-5-2-3-6(8(9)10)7(12)4-5/h2-4,12H,1H3,(H,9,10)
InChI Key:
HZTCEOITUGFBIS-UHFFFAOYSA-N
SMILES:
COc1ccc(c(c1)S)C(=O)O
Properties
Complexity:
172
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
184.019g/mol
Formal Charge:
0
Heavy Atom Count:
12
Hydrogen Bond Acceptor Count:
4
Hydrogen Bond Donor Count:
2
Isotope Atom Count:
0
Molecular Weight:
184.209g/mol
Monoisotopic Mass:
184.019g/mol
Rotatable Bond Count:
2
Topological Polar Surface Area:
47.5A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
1.9
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