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151301-57-4 | 1,2,4-Cyclohexanetrimethanesulfonic acid, [1R-(1α,2β,4β)]- (9CI)
CAS No: 151301-57-4 Catalog No: AG001N96 MDL No:
Product Description
Catalog Number:
AG001N96
Chemical Name:
1,2,4-Cyclohexanetrimethanesulfonic acid, [1R-(1α,2β,4β)]- (9CI)
CAS Number:
151301-57-4
Molecular Formula:
C9H18O9S3
Molecular Weight:
366.4288
IUPAC Name:
[(1R,3S,4R)-3,4-bis(sulfomethyl)cyclohexyl]methanesulfonic acid
InChI:
InChI=1S/C9H18O9S3/c10-19(11,12)4-7-1-2-8(5-20(13,14)15)9(3-7)6-21(16,17)18/h7-9H,1-6H2,(H,10,11,12)(H,13,14,15)(H,16,17,18)/t7-,8+,9-/m1/s1
InChI Key:
ZFKUCQBXDACBMI-HRDYMLBCSA-N
SMILES:
OS(=O)(=O)C[C@H]1C[C@@H](CC[C@H]1CS(=O)(=O)O)CS(=O)(=O)O
Properties
Complexity:
645
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
3
Defined Bond Stereocenter Count:
0
Exact Mass:
366.011g/mol
Formal Charge:
0
Heavy Atom Count:
21
Hydrogen Bond Acceptor Count:
9
Hydrogen Bond Donor Count:
3
Isotope Atom Count:
0
Molecular Weight:
366.414g/mol
Monoisotopic Mass:
366.011g/mol
Rotatable Bond Count:
6
Topological Polar Surface Area:
188A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
-1.5
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