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179762-66-4 | Benzoic acid, 4-[(5,6,7,8-tetrahydro-3,5,5,8,8-pentamethyl-2-naphthalenyl)sulfonyl]-
CAS No: 179762-66-4 Catalog No: AG002791 MDL No:
Product Description
Catalog Number:
AG002791
Chemical Name:
Benzoic acid, 4-[(5,6,7,8-tetrahydro-3,5,5,8,8-pentamethyl-2-naphthalenyl)sulfonyl]-
CAS Number:
179762-66-4
Molecular Formula:
C22H26O4S
Molecular Weight:
386.5044
IUPAC Name:
4-[(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)sulfonyl]benzoic acid
InChI:
InChI=1S/C22H26O4S/c1-14-12-17-18(22(4,5)11-10-21(17,2)3)13-19(14)27(25,26)16-8-6-15(7-9-16)20(23)24/h6-9,12-13H,10-11H2,1-5H3,(H,23,24)
InChI Key:
KQMSXVAVLCYBDG-UHFFFAOYSA-N
SMILES:
Cc1cc2c(cc1S(=O)(=O)c1ccc(cc1)C(=O)O)C(C)(C)CCC2(C)C
Properties
Complexity:
665
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
386.155g/mol
Formal Charge:
0
Heavy Atom Count:
27
Hydrogen Bond Acceptor Count:
4
Hydrogen Bond Donor Count:
1
Isotope Atom Count:
0
Molecular Weight:
386.506g/mol
Monoisotopic Mass:
386.155g/mol
Rotatable Bond Count:
3
Topological Polar Surface Area:
79.8A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
5.7
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