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114607-86-2 | Butanoic acid, 4-[(4-chlorophenyl)thio]-3-hydroxy-, methyl ester, (S)- (9CI)
CAS No: 114607-86-2 Catalog No: AG000ETD MDL No:
Product Description
Catalog Number:
AG000ETD
Chemical Name:
Butanoic acid, 4-[(4-chlorophenyl)thio]-3-hydroxy-, methyl ester, (S)- (9CI)
CAS Number:
114607-86-2
Molecular Formula:
C11H13ClO3S
Molecular Weight:
260.7371
IUPAC Name:
methyl 4-(4-chlorophenyl)sulfanyl-3-hydroxybutanoate
InChI:
InChI=1S/C11H13ClO3S/c1-15-11(14)6-9(13)7-16-10-4-2-8(12)3-5-10/h2-5,9,13H,6-7H2,1H3
InChI Key:
LFGLYAOCQKFPRF-UHFFFAOYSA-N
SMILES:
COC(=O)C[C@@H](CSc1ccc(cc1)Cl)O
Properties
Complexity:
217
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
260.027g/mol
Formal Charge:
0
Heavy Atom Count:
16
Hydrogen Bond Acceptor Count:
4
Hydrogen Bond Donor Count:
1
Isotope Atom Count:
0
Molecular Weight:
260.732g/mol
Monoisotopic Mass:
260.027g/mol
Rotatable Bond Count:
6
Topological Polar Surface Area:
71.8A^2
Undefined Atom Stereocenter Count:
1
Undefined Bond Stereocenter Count:
0
XLogP3:
2.3
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