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198971-81-2 | Benzoic acid, 2-(hexadecyloxy)-5-sulfo-
CAS No: 198971-81-2 Catalog No: AG002BU0 MDL No:
Product Description
Catalog Number:
AG002BU0
Chemical Name:
Benzoic acid, 2-(hexadecyloxy)-5-sulfo-
CAS Number:
198971-81-2
Molecular Formula:
C23H38O6S
Molecular Weight:
442.6092
IUPAC Name:
2-hexadecoxy-5-sulfobenzoic acid
InChI:
InChI=1S/C23H38O6S/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-18-29-22-17-16-20(30(26,27)28)19-21(22)23(24)25/h16-17,19H,2-15,18H2,1H3,(H,24,25)(H,26,27,28)
InChI Key:
XMOQPZLLKNFFIR-UHFFFAOYSA-N
SMILES:
CCCCCCCCCCCCCCCCOc1ccc(cc1C(=O)O)S(=O)(=O)O
Properties
Complexity:
542
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
442.239g/mol
Formal Charge:
0
Heavy Atom Count:
30
Hydrogen Bond Acceptor Count:
6
Hydrogen Bond Donor Count:
2
Isotope Atom Count:
0
Molecular Weight:
442.611g/mol
Monoisotopic Mass:
442.239g/mol
Rotatable Bond Count:
18
Topological Polar Surface Area:
109A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
8.1
Literature
| Title | Journal |
|---|---|
| Pharmacophore-based design of sphingosine 1-phosphate-3 receptor antagonists that include a 3,4-dialkoxybenzophenone scaffold. | Journal of medicinal chemistry 20070208 |
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