[3,5-dihydroxy-4-[(1S)-3-methylcyclohex-2-en-1-yl]phenyl] trifluoromethanesulfonate;ethane;prop-1-ene

C19H27F3O5S — CID 164541257

IUPAC[3,5-dihydroxy-4-[(1S)-3-methylcyclohex-2-en-1-yl]phenyl] trifluoromethanesulfonate;ethane;prop-1-ene
SMILESC=CC.CC.CC1=C[C@@H](c2c(O)cc(OS(=O)(=O)C(F)(F)F)cc2O)CCC1
InChIInChI=1S/C14H15F3O5S.C3H6.C2H6/c1-8-3-2-4-9(5-8)13-11(18)6-10(7-12(13)19)22-23(20,21)14(15,16)17;1-3-2;1-2/h5-7,9,18-19H,2-4H2,1H3;3H,1H2,2H3;1-2H3/t9-;;/m0../s1
InChIKeyQUEAQUAUEUZKBN-WWPIYYJJSA-N
MW424.48 g/mol
LogP5.76
Rot. Bonds3

About [3,5-dihydroxy-4-[(1S)-3-methylcyclohex-2-en-1-yl]phenyl] trifluoromethanesulfonate;ethane;prop-1-ene

[3,5-dihydroxy-4-[(1S)-3-methylcyclohex-2-en-1-yl]phenyl] trifluoromethanesulfonate;ethane;prop-1-ene (PubChem CID 164541257) has the molecular formula C19H27F3O5S and a molecular weight of 424.48 g/mol. Its IUPAC name is [3,5-dihydroxy-4-[(1S)-3-methylcyclohex-2-en-1-yl]phenyl] trifluoromethanesulfonate;ethane;prop-1-ene.

Molecular Properties

Compound Name[3,5-dihydroxy-4-[(1S)-3-methylcyclohex-2-en-1-yl]phenyl] trifluoromethanesulfonate;ethane;prop-1-ene
PubChem CID164541257
Molecular FormulaC19H27F3O5S
Molecular Weight424.48 g/mol
Exact Mass424.15
IUPAC Name[3,5-dihydroxy-4-[(1S)-3-methylcyclohex-2-en-1-yl]phenyl] trifluoromethanesulfonate;ethane;prop-1-ene
SMILESC=CC.CC.CC1=C[C@@H](c2c(O)cc(OS(=O)(=O)C(F)(F)F)cc2O)CCC1
InChIInChI=1S/C14H15F3O5S.C3H6.C2H6/c1-8-3-2-4-9(5-8)13-11(18)6-10(7-12(13)19)22-23(20,21)14(15,16)17;1-3-2;1-2/h5-7,9,18-19H,2-4H2,1H3;3H,1H2,2H3;1-2H3/t9-;;/m0../s1
InChIKeyQUEAQUAUEUZKBN-WWPIYYJJSA-N
XLogP5.76
TPSA83.83 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500424.48
LogP ≤ 55.76
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [3,5-dihydroxy-4-[(1S)-3-methylcyclohex-2-en-1-yl]phenyl] trifluoromethanesulfonate;ethane;prop-1-ene?
The IUPAC name of [3,5-dihydroxy-4-[(1S)-3-methylcyclohex-2-en-1-yl]phenyl] trifluoromethanesulfonate;ethane;prop-1-ene (CID 164541257) is [3,5-dihydroxy-4-[(1S)-3-methylcyclohex-2-en-1-yl]phenyl] trifluoromethanesulfonate;ethane;prop-1-ene.
What is the SMILES notation for [3,5-dihydroxy-4-[(1S)-3-methylcyclohex-2-en-1-yl]phenyl] trifluoromethanesulfonate;ethane;prop-1-ene?
The canonical SMILES for [3,5-dihydroxy-4-[(1S)-3-methylcyclohex-2-en-1-yl]phenyl] trifluoromethanesulfonate;ethane;prop-1-ene is C=CC.CC.CC1=C[C@@H](c2c(O)cc(OS(=O)(=O)C(F)(F)F)cc2O)CCC1.
What is the InChIKey of [3,5-dihydroxy-4-[(1S)-3-methylcyclohex-2-en-1-yl]phenyl] trifluoromethanesulfonate;ethane;prop-1-ene?
The InChIKey is QUEAQUAUEUZKBN-WWPIYYJJSA-N. The full InChI is InChI=1S/C14H15F3O5S.C3H6.C2H6/c1-8-3-2-4-9(5-8)13-11(18)6-10(7-12(13)19)22-23(20,21)14(15,16)17;1-3-2;1-2/h5-7,9,18-19H,2-4H2,1H3;3H,1H2,2H3;1-2H3/t9-;;/m0../s1.
What are the key properties of [3,5-dihydroxy-4-[(1S)-3-methylcyclohex-2-en-1-yl]phenyl] trifluoromethanesulfonate;ethane;prop-1-ene?
[3,5-dihydroxy-4-[(1S)-3-methylcyclohex-2-en-1-yl]phenyl] trifluoromethanesulfonate;ethane;prop-1-ene has a molecular weight of 424.48 g/mol, XLogP of 5.76, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [3,5-dihydroxy-4-[(1S)-3-methylcyclohex-2-en-1-yl]phenyl] trifluoromethanesulfonate;ethane;prop-1-ene is sourced from PubChem (CID 164541257), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).