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114017-56-0 | Benzenesulfonic acid, (2,3-dihydro-3,3-dimethyl-1H-inden-1-yl)- (9CI)
CAS No: 114017-56-0 Catalog No: AG000ABD MDL No:
Product Description
Catalog Number:
AG000ABD
Chemical Name:
Benzenesulfonic acid, (2,3-dihydro-3,3-dimethyl-1H-inden-1-yl)- (9CI)
CAS Number:
114017-56-0
Molecular Formula:
C17H18O3S
Molecular Weight:
302.3880
IUPAC Name:
2-(3,3-dimethyl-1,2-dihydroinden-1-yl)benzenesulfonic acid
InChI:
InChI=1S/C17H18O3S/c1-17(2)11-14(12-7-3-5-9-15(12)17)13-8-4-6-10-16(13)21(18,19)20/h3-10,14H,11H2,1-2H3,(H,18,19,20)
InChI Key:
GLKVUDOWSSWOCA-UHFFFAOYSA-N
SMILES:
CC1(C)CC(c2c1cccc2)c1ccccc1S(=O)(=O)O
Properties
Complexity:
477
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
302.098g/mol
Formal Charge:
0
Heavy Atom Count:
21
Hydrogen Bond Acceptor Count:
3
Hydrogen Bond Donor Count:
1
Isotope Atom Count:
0
Molecular Weight:
302.388g/mol
Monoisotopic Mass:
302.098g/mol
Rotatable Bond Count:
2
Topological Polar Surface Area:
62.8A^2
Undefined Atom Stereocenter Count:
1
Undefined Bond Stereocenter Count:
0
XLogP3:
3.8
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