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1000018-48-3 | Benzoic acid, 4-(methylsulfonyl)-3-(1-pyrrolidinyl)-
CAS No: 1000018-48-3 Catalog No: AG000090 MDL No:MFCD09743732
Product Description
Catalog Number:
AG000090
Chemical Name:
Benzoic acid, 4-(methylsulfonyl)-3-(1-pyrrolidinyl)-
CAS Number:
1000018-48-3
Molecular Formula:
C12H15NO4S
Molecular Weight:
269.3168
MDL Number:
MFCD09743732
IUPAC Name:
4-methylsulfonyl-3-pyrrolidin-1-ylbenzoic acid
InChI:
InChI=1S/C12H15NO4S/c1-18(16,17)11-5-4-9(12(14)15)8-10(11)13-6-2-3-7-13/h4-5,8H,2-3,6-7H2,1H3,(H,14,15)
InChI Key:
SPQRLYMDRXWCPI-UHFFFAOYSA-N
SMILES:
OC(=O)c1ccc(c(c1)N1CCCC1)S(=O)(=O)C
Properties
Complexity:
408
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
269.072g/mol
Formal Charge:
0
Heavy Atom Count:
18
Hydrogen Bond Acceptor Count:
5
Hydrogen Bond Donor Count:
1
Isotope Atom Count:
0
Molecular Weight:
269.315g/mol
Monoisotopic Mass:
269.072g/mol
Rotatable Bond Count:
3
Topological Polar Surface Area:
83.1A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
1.3
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