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131190-11-9 | 6-Heptynoic acid, 2-(phenylsulfonyl)-, methyl ester
CAS No: 131190-11-9 Catalog No: AG000VOW MDL No:
Product Description
Catalog Number:
AG000VOW
Chemical Name:
6-Heptynoic acid, 2-(phenylsulfonyl)-, methyl ester
CAS Number:
131190-11-9
Molecular Formula:
C14H16O4S
Molecular Weight:
280.3394
IUPAC Name:
methyl 2-(benzenesulfonyl)hept-6-ynoate
InChI:
InChI=1S/C14H16O4S/c1-3-4-6-11-13(14(15)18-2)19(16,17)12-9-7-5-8-10-12/h1,5,7-10,13H,4,6,11H2,2H3
InChI Key:
PHYYLXWWVNBCJJ-UHFFFAOYSA-N
SMILES:
C#CCCCC(S(=O)(=O)c1ccccc1)C(=O)OC
Properties
Complexity:
432
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
280.077g/mol
Formal Charge:
0
Heavy Atom Count:
19
Hydrogen Bond Acceptor Count:
4
Hydrogen Bond Donor Count:
0
Isotope Atom Count:
0
Molecular Weight:
280.338g/mol
Monoisotopic Mass:
280.077g/mol
Rotatable Bond Count:
7
Topological Polar Surface Area:
68.8A^2
Undefined Atom Stereocenter Count:
1
Undefined Bond Stereocenter Count:
0
XLogP3:
2.4
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