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

C28H30F4O3S — CID 139849939

IUPAC[1-fluoro-6-[4-(4-pentylcyclohexyl)phenyl]naphthalen-2-yl] trifluoromethanesulfonate
SMILESCCCCCC1CCC(c2ccc(-c3ccc4c(F)c(OS(=O)(=O)C(F)(F)F)ccc4c3)cc2)CC1
InChIInChI=1S/C28H30F4O3S/c1-2-3-4-5-19-6-8-20(9-7-19)21-10-12-22(13-11-21)23-14-16-25-24(18-23)15-17-26(27(25)29)35-36(33,34)28(30,31)32/h10-20H,2-9H2,1H3
InChIKeyMEMVBOXTCNGMKR-UHFFFAOYSA-N
MW522.60 g/mol
LogP8.73
Rot. Bonds8

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

[1-fluoro-6-[4-(4-pentylcyclohexyl)phenyl]naphthalen-2-yl] trifluoromethanesulfonate (PubChem CID 139849939) has the molecular formula C28H30F4O3S and a molecular weight of 522.60 g/mol. Its IUPAC name is [1-fluoro-6-[4-(4-pentylcyclohexyl)phenyl]naphthalen-2-yl] trifluoromethanesulfonate.

Molecular Properties

Compound Name[1-fluoro-6-[4-(4-pentylcyclohexyl)phenyl]naphthalen-2-yl] trifluoromethanesulfonate
PubChem CID139849939
Molecular FormulaC28H30F4O3S
Molecular Weight522.60 g/mol
Exact Mass522.19
IUPAC Name[1-fluoro-6-[4-(4-pentylcyclohexyl)phenyl]naphthalen-2-yl] trifluoromethanesulfonate
SMILESCCCCCC1CCC(c2ccc(-c3ccc4c(F)c(OS(=O)(=O)C(F)(F)F)ccc4c3)cc2)CC1
InChIInChI=1S/C28H30F4O3S/c1-2-3-4-5-19-6-8-20(9-7-19)21-10-12-22(13-11-21)23-14-16-25-24(18-23)15-17-26(27(25)29)35-36(33,34)28(30,31)32/h10-20H,2-9H2,1H3
InChIKeyMEMVBOXTCNGMKR-UHFFFAOYSA-N
XLogP8.73
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500522.60
LogP ≤ 58.73
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'}

Analyze [1-fluoro-6-[4-(4-pentylcyclohexyl)phenyl]naphthalen-2-yl] trifluoromethanesulfonate with MolForge

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Related Compounds

[1-fluoro-6-(4-hexylcyclohexyl)naphthalen-2-yl] trifluoromethanesulfonate
CID 139850018
[4-(4-pentylcyclohexyl)phenyl] trifluoromethanesulfonate
CID 86176497
1-fluoro-6-(4-pentylcyclohexyl)-2-prop-2-enoxynaphthalene
CID 139861263
[2-cyano-4-(4-nonylcyclohexyl)phenyl] trifluoromethanesulfonate
CID 174961393
2-fluoro-4-[4-(4-pentylcyclohexyl)phenyl]-1-(trifluoromethoxy)benzene
CID 19436057
1-fluoro-6-[2-[4-(4-pentylcyclohexyl)phenyl]ethyl]-2-prop-2-enoxynaphthalene
CID 139862174
1-fluoro-6-(4-pentylcyclohexyl)-2-(trifluoromethyl)naphthalene
CID 139856218
1-fluoro-6-(4-hexylcyclohexyl)naphthalen-2-ol
CID 139850039
1-[2-fluoro-4-[4-(4-pentylcyclohexyl)phenyl]phenyl]ethanone
CID 142331736
1-(4-octylcyclohexyl)-4-[4-(4-pentylcyclohexyl)phenyl]benzene
CID 20538109
1-(4-heptylcyclohexyl)-4-[4-(4-heptylcyclohexyl)phenyl]benzene
CID 20538283
1-(4-hexylcyclohexyl)-4-[4-(4-hexylcyclohexyl)phenyl]benzene
CID 20538420

Frequently Asked Questions

What is the IUPAC name of [1-fluoro-6-[4-(4-pentylcyclohexyl)phenyl]naphthalen-2-yl] trifluoromethanesulfonate?
The IUPAC name of [1-fluoro-6-[4-(4-pentylcyclohexyl)phenyl]naphthalen-2-yl] trifluoromethanesulfonate (CID 139849939) is [1-fluoro-6-[4-(4-pentylcyclohexyl)phenyl]naphthalen-2-yl] trifluoromethanesulfonate.
What is the SMILES notation for [1-fluoro-6-[4-(4-pentylcyclohexyl)phenyl]naphthalen-2-yl] trifluoromethanesulfonate?
The canonical SMILES for [1-fluoro-6-[4-(4-pentylcyclohexyl)phenyl]naphthalen-2-yl] trifluoromethanesulfonate is CCCCCC1CCC(c2ccc(-c3ccc4c(F)c(OS(=O)(=O)C(F)(F)F)ccc4c3)cc2)CC1.
What is the InChIKey of [1-fluoro-6-[4-(4-pentylcyclohexyl)phenyl]naphthalen-2-yl] trifluoromethanesulfonate?
The InChIKey is MEMVBOXTCNGMKR-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H30F4O3S/c1-2-3-4-5-19-6-8-20(9-7-19)21-10-12-22(13-11-21)23-14-16-25-24(18-23)15-17-26(27(25)29)35-36(33,34)28(30,31)32/h10-20H,2-9H2,1H3.
What are the key properties of [1-fluoro-6-[4-(4-pentylcyclohexyl)phenyl]naphthalen-2-yl] trifluoromethanesulfonate?
[1-fluoro-6-[4-(4-pentylcyclohexyl)phenyl]naphthalen-2-yl] trifluoromethanesulfonate has a molecular weight of 522.60 g/mol, XLogP of 8.73, 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-(4-pentylcyclohexyl)phenyl]naphthalen-2-yl] trifluoromethanesulfonate is sourced from PubChem (CID 139849939), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).