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88408-85-9 | 1-Butanol, 3-methyl-4-[(4-methylphenyl)sulfonyl]-
CAS No: 88408-85-9 Catalog No: AG004HZO MDL No:
Product Description
Catalog Number:
AG004HZO
Chemical Name:
1-Butanol, 3-methyl-4-[(4-methylphenyl)sulfonyl]-
CAS Number:
88408-85-9
Molecular Formula:
C12H18O3S
Molecular Weight:
242.3345
IUPAC Name:
3-methyl-4-(4-methylphenyl)sulfonylbutan-1-ol
InChI:
InChI=1S/C12H18O3S/c1-10-3-5-12(6-4-10)16(14,15)9-11(2)7-8-13/h3-6,11,13H,7-9H2,1-2H3
InChI Key:
BONZHVSXXNQXRN-UHFFFAOYSA-N
SMILES:
OCCC(CS(=O)(=O)c1ccc(cc1)C)C
Properties
Complexity:
284
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
242.098g/mol
Formal Charge:
0
Heavy Atom Count:
16
Hydrogen Bond Acceptor Count:
3
Hydrogen Bond Donor Count:
1
Isotope Atom Count:
0
Molecular Weight:
242.333g/mol
Monoisotopic Mass:
242.098g/mol
Rotatable Bond Count:
5
Topological Polar Surface Area:
62.8A^2
Undefined Atom Stereocenter Count:
1
Undefined Bond Stereocenter Count:
0
XLogP3:
2
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