(4,4-Difluorocyclohexyl)methyl 4-Methylbenzenesulfonate - CAS 178310-99-1
Catalog: |
BB013443 |
Product Name: |
(4,4-Difluorocyclohexyl)methyl 4-Methylbenzenesulfonate |
CAS: |
178310-99-1 |
Synonyms: |
4-methylbenzenesulfonic acid (4,4-difluorocyclohexyl)methyl ester; (4,4-difluorocyclohexyl)methyl 4-methylbenzenesulfonate |
IUPAC Name: | (4,4-difluorocyclohexyl)methyl 4-methylbenzenesulfonate |
Description: | (4,4-Difluorocyclohexyl)methyl 4-Methylbenzenesulfonate (CAS# 178310-99-1 ) is a useful research chemical. |
Molecular Weight: | 304.35 |
Molecular Formula: | C14H18F2O3S |
Canonical SMILES: | CC1=CC=C(C=C1)S(=O)(=O)OCC2CCC(CC2)(F)F |
InChI: | InChI=1S/C14H18F2O3S/c1-11-2-4-13(5-3-11)20(17,18)19-10-12-6-8-14(15,16)9-7-12/h2-5,12H,6-10H2,1H3 |
InChI Key: | OCWUKOKBIIRNFC-UHFFFAOYSA-N |
LogP: | 4.60660 |
Publication Number | Title | Priority Date |
US-2014303121-A1 | Heterocyclic compounds and uses thereof | 20130315 |
US-2016068528-A1 | Heterocyclic compounds and uses thereof | 20130315 |
US-9822109-B2 | Heterocyclic compounds and uses thereof | 20130315 |
AU-2010303146-A1 | New benzimidazole derivatives and their use as FXR agonists | 20090929 |
CA-2772815-A1 | New benzimidazole derivatives and their use as fxr agonists | 20090929 |
Complexity: | 399 |
Compound Is Canonicalized: | Yes |
Covalently-Bonded Unit Count: | 1 |
Defined Atom Stereocenter Count: | 0 |
Defined Bond Stereocenter Count: | 0 |
Exact Mass: | 304.09447193 |
Formal Charge: | 0 |
Heavy Atom Count: | 20 |
Hydrogen Bond Acceptor Count: | 5 |
Hydrogen Bond Donor Count: | 0 |
Isotope Atom Count: | 0 |
Monoisotopic Mass: | 304.09447193 |
Rotatable Bond Count: | 4 |
Topological Polar Surface Area: | 51.8 |
Undefined Atom Stereocenter Count: | 0 |
Undefined Bond Stereocenter Count: | 0 |
XLogP3: | 3.6 |
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