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125768-83-4 | Cyclohexanol, 4,4'-(1-methylethylidene)bis-, 1,1'-dibenzenesulfonate
CAS No: 125768-83-4 Catalog No: AG000OP8 MDL No:
Product Description
Catalog Number:
AG000OP8
Chemical Name:
Cyclohexanol, 4,4'-(1-methylethylidene)bis-, 1,1'-dibenzenesulfonate
CAS Number:
125768-83-4
Molecular Formula:
C27H40O8S2
Molecular Weight:
556.7317
IUPAC Name:
benzenesulfonic acid;4-[2-(4-hydroxycyclohexyl)propan-2-yl]cyclohexan-1-ol
InChI:
InChI=1S/C15H28O2.2C6H6O3S/c1-15(2,11-3-7-13(16)8-4-11)12-5-9-14(17)10-6-12;2*7-10(8,9)6-4-2-1-3-5-6/h11-14,16-17H,3-10H2,1-2H3;2*1-5H,(H,7,8,9)
InChI Key:
ITUGDNVLGDGTQJ-UHFFFAOYSA-N
SMILES:
OS(=O)(=O)c1ccccc1.OS(=O)(=O)c1ccccc1.OC1CCC(CC1)C(C1CCC(CC1)O)(C)C
Properties
Complexity:
393
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
3
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
556.216g/mol
Formal Charge:
0
Heavy Atom Count:
37
Hydrogen Bond Acceptor Count:
8
Hydrogen Bond Donor Count:
4
Isotope Atom Count:
0
Molecular Weight:
556.729g/mol
Monoisotopic Mass:
556.216g/mol
Rotatable Bond Count:
4
Topological Polar Surface Area:
166A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
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