[1-fluoro-6-(4-hexylcyclohexyl)naphthalen-2-yl] trifluoromethanesulfonate

C23H28F4O3S — CID 139850018

IUPAC[1-fluoro-6-(4-hexylcyclohexyl)naphthalen-2-yl] trifluoromethanesulfonate
SMILESCCCCCCC1CCC(c2ccc3c(F)c(OS(=O)(=O)C(F)(F)F)ccc3c2)CC1
InChIInChI=1S/C23H28F4O3S/c1-2-3-4-5-6-16-7-9-17(10-8-16)18-11-13-20-19(15-18)12-14-21(22(20)24)30-31(28,29)23(25,26)27/h11-17H,2-10H2,1H3
InChIKeyWKXWGXBZXDLUMZ-UHFFFAOYSA-N
MW460.53 g/mol
LogP7.45
Rot. Bonds8

About [1-fluoro-6-(4-hexylcyclohexyl)naphthalen-2-yl] trifluoromethanesulfonate

[1-fluoro-6-(4-hexylcyclohexyl)naphthalen-2-yl] trifluoromethanesulfonate (PubChem CID 139850018) has the molecular formula C23H28F4O3S and a molecular weight of 460.53 g/mol. Its IUPAC name is [1-fluoro-6-(4-hexylcyclohexyl)naphthalen-2-yl] trifluoromethanesulfonate.

Molecular Properties

Compound Name[1-fluoro-6-(4-hexylcyclohexyl)naphthalen-2-yl] trifluoromethanesulfonate
PubChem CID139850018
Molecular FormulaC23H28F4O3S
Molecular Weight460.53 g/mol
Exact Mass460.17
IUPAC Name[1-fluoro-6-(4-hexylcyclohexyl)naphthalen-2-yl] trifluoromethanesulfonate
SMILESCCCCCCC1CCC(c2ccc3c(F)c(OS(=O)(=O)C(F)(F)F)ccc3c2)CC1
InChIInChI=1S/C23H28F4O3S/c1-2-3-4-5-6-16-7-9-17(10-8-16)18-11-13-20-19(15-18)12-14-21(22(20)24)30-31(28,29)23(25,26)27/h11-17H,2-10H2,1H3
InChIKeyWKXWGXBZXDLUMZ-UHFFFAOYSA-N
XLogP7.45
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500460.53
LogP ≤ 57.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}, {'alert_name': 'triflate', 'substructure': 'N/A'}

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Related Compounds

[1-fluoro-6-[4-(4-pentylcyclohexyl)phenyl]naphthalen-2-yl] trifluoromethanesulfonate
CID 139849939
[2-cyano-4-(4-nonylcyclohexyl)phenyl] trifluoromethanesulfonate
CID 174961393
1-fluoro-6-(4-hexylcyclohexyl)naphthalen-2-ol
CID 139850039
1-fluoro-6-(4-pentylcyclohexyl)-2-prop-2-enoxynaphthalene
CID 139861263
1-fluoro-6-(4-pentylcyclohexyl)-2-(trifluoromethyl)naphthalene
CID 139856218
[4-(4-pentylcyclohexyl)phenyl] trifluoromethanesulfonate
CID 86176497
1,2-difluoro-6-[4-(4-hexylcyclohexyl)cyclohexyl]naphthalene
CID 139850164
1-fluoro-6-(4-heptylcyclohexyl)-2-[2-[4-(trifluoromethyl)phenyl]ethynyl]naphthalene
CID 139851400
1-fluoro-2-[2-[3-fluoro-4-(trifluoromethyl)phenyl]ethynyl]-6-(4-hexylcyclohexyl)naphthalene
CID 139851371
1,3-difluoro-6-(4-heptylcyclohexyl)-2-(2,2,2-trifluoroethoxy)naphthalene
CID 139856451
6-[(6R,8aR)-6-pentyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl]-2-(difluoromethoxy)-1-fluoronaphthalene
CID 20808319
6-[(2R,4aR)-6-hexyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl]-1-fluoro-2-prop-2-enoxynaphthalene
CID 20807788

Frequently Asked Questions

What is the IUPAC name of [1-fluoro-6-(4-hexylcyclohexyl)naphthalen-2-yl] trifluoromethanesulfonate?
The IUPAC name of [1-fluoro-6-(4-hexylcyclohexyl)naphthalen-2-yl] trifluoromethanesulfonate (CID 139850018) is [1-fluoro-6-(4-hexylcyclohexyl)naphthalen-2-yl] trifluoromethanesulfonate.
What is the SMILES notation for [1-fluoro-6-(4-hexylcyclohexyl)naphthalen-2-yl] trifluoromethanesulfonate?
The canonical SMILES for [1-fluoro-6-(4-hexylcyclohexyl)naphthalen-2-yl] trifluoromethanesulfonate is CCCCCCC1CCC(c2ccc3c(F)c(OS(=O)(=O)C(F)(F)F)ccc3c2)CC1.
What is the InChIKey of [1-fluoro-6-(4-hexylcyclohexyl)naphthalen-2-yl] trifluoromethanesulfonate?
The InChIKey is WKXWGXBZXDLUMZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H28F4O3S/c1-2-3-4-5-6-16-7-9-17(10-8-16)18-11-13-20-19(15-18)12-14-21(22(20)24)30-31(28,29)23(25,26)27/h11-17H,2-10H2,1H3.
What are the key properties of [1-fluoro-6-(4-hexylcyclohexyl)naphthalen-2-yl] trifluoromethanesulfonate?
[1-fluoro-6-(4-hexylcyclohexyl)naphthalen-2-yl] trifluoromethanesulfonate has a molecular weight of 460.53 g/mol, XLogP of 7.45, 8 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [1-fluoro-6-(4-hexylcyclohexyl)naphthalen-2-yl] trifluoromethanesulfonate is sourced from PubChem (CID 139850018), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).