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130800-04-3 | 1,2-Benzenediethanol, 1,2-dimethanesulfonate
CAS No: 130800-04-3 Catalog No: AG000UYR MDL No:
Product Description
Catalog Number:
AG000UYR
Chemical Name:
1,2-Benzenediethanol, 1,2-dimethanesulfonate
CAS Number:
130800-04-3
Molecular Formula:
C12H18O6S2
Molecular Weight:
322.3977
IUPAC Name:
2-[2-(2-hydroxyethyl)phenyl]ethanol;methanesulfonic acid
InChI:
InChI=1S/C10H14O2.2CH4O3S/c11-7-5-9-3-1-2-4-10(9)6-8-12;2*1-5(2,3)4/h1-4,11-12H,5-8H2;2*1H3,(H,2,3,4)
InChI Key:
UCUVLIAHFUZNKV-UHFFFAOYSA-N
SMILES:
CS(=O)(=O)OCCc1ccccc1CCOS(=O)(=O)C
Properties
Complexity:
193
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
3
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
358.076g/mol
Formal Charge:
0
Heavy Atom Count:
22
Hydrogen Bond Acceptor Count:
8
Hydrogen Bond Donor Count:
4
Isotope Atom Count:
0
Molecular Weight:
358.42g/mol
Monoisotopic Mass:
358.076g/mol
Rotatable Bond Count:
4
Topological Polar Surface Area:
166A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
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