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88962-12-3 | 2-Thiophenecarboxylic acid, 5-(3-oxobutyl)-
CAS No: 88962-12-3 Catalog No: AG0046DA MDL No:
Product Description
Catalog Number:
AG0046DA
Chemical Name:
2-Thiophenecarboxylic acid, 5-(3-oxobutyl)-
CAS Number:
88962-12-3
Molecular Formula:
C9H10O3S
Molecular Weight:
198.2389
IUPAC Name:
5-(3-oxobutyl)thiophene-2-carboxylic acid
InChI:
InChI=1S/C9H10O3S/c1-6(10)2-3-7-4-5-8(13-7)9(11)12/h4-5H,2-3H2,1H3,(H,11,12)
InChI Key:
DVFNMCNTNQTFQP-UHFFFAOYSA-N
SMILES:
CC(=O)CCc1ccc(s1)C(=O)O
Properties
Complexity:
215
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
198.035g/mol
Formal Charge:
0
Heavy Atom Count:
13
Hydrogen Bond Acceptor Count:
4
Hydrogen Bond Donor Count:
1
Isotope Atom Count:
0
Molecular Weight:
198.236g/mol
Monoisotopic Mass:
198.035g/mol
Rotatable Bond Count:
4
Topological Polar Surface Area:
82.6A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
1.4
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