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1308728-99-5 | Bicyclo[2.2.2]octane-1-carboxylic acid, 4-(hydroxysulfomethyl)-, 1-methyl ester, sodium salt (1:1)
CAS No: 1308728-99-5 Catalog No: AG000V1B MDL No:MFCD23135347
Product Description
Catalog Number:
AG000V1B
Chemical Name:
Bicyclo[2.2.2]octane-1-carboxylic acid, 4-(hydroxysulfomethyl)-, 1-methyl ester, sodium salt (1:1)
CAS Number:
1308728-99-5
Molecular Formula:
C11H18NaO6S
Molecular Weight:
301.3118
MDL Number:
MFCD23135347
IUPAC Name:
sodium;hydroxy-(4-methoxycarbonyl-1-bicyclo[2.2.2]octanyl)methanesulfonate
InChI:
InChI=1S/C11H18O6S.Na/c1-17-8(12)10-2-5-11(6-3-10,7-4-10)9(13)18(14,15)16;/h9,13H,2-7H2,1H3,(H,14,15,16);/q;+1/p-1
InChI Key:
UNNUZVSKPYKQBV-UHFFFAOYSA-M
SMILES:
COC(=O)C12CCC(CC1)(CC2)C(S(=O)(=O)O)O.[Na]
Properties
Complexity:
430
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
2
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
300.064g/mol
Formal Charge:
0
Heavy Atom Count:
19
Hydrogen Bond Acceptor Count:
6
Hydrogen Bond Donor Count:
1
Isotope Atom Count:
0
Molecular Weight:
300.301g/mol
Monoisotopic Mass:
300.064g/mol
Rotatable Bond Count:
4
Topological Polar Surface Area:
112A^2
Undefined Atom Stereocenter Count:
1
Undefined Bond Stereocenter Count:
0
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