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98320-39-9 | Acetic acid, 2-(10-methoxy-4H-benzo[4,5]cyclohepta[1,2-b]thien-4-ylidene)-
CAS No: 98320-39-9 Catalog No: AG000Y3Q MDL No:
Product Description
Catalog Number:
AG000Y3Q
Chemical Name:
Acetic acid, 2-(10-methoxy-4H-benzo[4,5]cyclohepta[1,2-b]thien-4-ylidene)-
CAS Number:
98320-39-9
Molecular Formula:
C16H12O3S
Molecular Weight:
284.3297
IUPAC Name:
2-(8-methoxy-6-thiatricyclo[8.4.0.03,7]tetradeca-1(14),3(7),4,8,10,12-hexaen-2-ylidene)acetic acid
InChI:
InChI=1S/C16H12O3S/c1-19-14-8-10-4-2-3-5-11(10)13(9-15(17)18)12-6-7-20-16(12)14/h2-9H,1H3,(H,17,18)
InChI Key:
XIKRQPKFOKKGGW-UHFFFAOYSA-N
SMILES:
COC1=Cc2ccccc2C(=CC(=O)O)c2c1scc2
Properties
Complexity:
455
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
284.051g/mol
Formal Charge:
0
Heavy Atom Count:
20
Hydrogen Bond Acceptor Count:
4
Hydrogen Bond Donor Count:
1
Isotope Atom Count:
0
Molecular Weight:
284.329g/mol
Monoisotopic Mass:
284.051g/mol
Rotatable Bond Count:
2
Topological Polar Surface Area:
74.8A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
1
XLogP3:
3
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