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120-96-7 | Butanedioic acid, 2-sulfo-, 1,4-dibutyl ester
CAS No: 120-96-7 Catalog No: AG000Q1B MDL No:
Product Description
Catalog Number:
AG000Q1B
Chemical Name:
Butanedioic acid, 2-sulfo-, 1,4-dibutyl ester
CAS Number:
120-96-7
Molecular Formula:
C12H22O7S
Molecular Weight:
310.3639
IUPAC Name:
1,4-dibutoxy-1,4-dioxobutane-2-sulfonic acid
InChI:
InChI=1S/C12H22O7S/c1-3-5-7-18-11(13)9-10(20(15,16)17)12(14)19-8-6-4-2/h10H,3-9H2,1-2H3,(H,15,16,17)
InChI Key:
YPDHMBTYUUZFOA-UHFFFAOYSA-N
SMILES:
CCCCOC(=O)CC(S(=O)(=O)O)C(=O)OCCCC
Properties
Complexity:
397
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
310.109g/mol
Formal Charge:
0
Heavy Atom Count:
20
Hydrogen Bond Acceptor Count:
7
Hydrogen Bond Donor Count:
1
Isotope Atom Count:
0
Molecular Weight:
310.361g/mol
Monoisotopic Mass:
310.109g/mol
Rotatable Bond Count:
12
Topological Polar Surface Area:
115A^2
Undefined Atom Stereocenter Count:
1
Undefined Bond Stereocenter Count:
0
XLogP3:
1.4
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