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

C17H21F3O4S — CID 155724385

IUPAC[3,5-dihydroxy-4-(3-methylcyclohex-2-en-1-yl)phenyl] trifluoromethanesulfinate;prop-1-ene
SMILESC=CC.CC1=CC(c2c(O)cc(OS(=O)C(F)(F)F)cc2O)CCC1
InChIInChI=1S/C14H15F3O4S.C3H6/c1-8-3-2-4-9(5-8)13-11(18)6-10(7-12(13)19)21-22(20)14(15,16)17;1-3-2/h5-7,9,18-19H,2-4H2,1H3;3H,1H2,2H3
InChIKeyQDEOWSXIIGWAFW-UHFFFAOYSA-N
MW378.41 g/mol
LogP5.07
Rot. Bonds3

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

[3,5-dihydroxy-4-(3-methylcyclohex-2-en-1-yl)phenyl] trifluoromethanesulfinate;prop-1-ene (PubChem CID 155724385) has the molecular formula C17H21F3O4S and a molecular weight of 378.41 g/mol. Its IUPAC name is [3,5-dihydroxy-4-(3-methylcyclohex-2-en-1-yl)phenyl] trifluoromethanesulfinate;prop-1-ene.

Molecular Properties

Compound Name[3,5-dihydroxy-4-(3-methylcyclohex-2-en-1-yl)phenyl] trifluoromethanesulfinate;prop-1-ene
PubChem CID155724385
Molecular FormulaC17H21F3O4S
Molecular Weight378.41 g/mol
Exact Mass378.11
IUPAC Name[3,5-dihydroxy-4-(3-methylcyclohex-2-en-1-yl)phenyl] trifluoromethanesulfinate;prop-1-ene
SMILESC=CC.CC1=CC(c2c(O)cc(OS(=O)C(F)(F)F)cc2O)CCC1
InChIInChI=1S/C14H15F3O4S.C3H6/c1-8-3-2-4-9(5-8)13-11(18)6-10(7-12(13)19)21-22(20)14(15,16)17;1-3-2/h5-7,9,18-19H,2-4H2,1H3;3H,1H2,2H3
InChIKeyQDEOWSXIIGWAFW-UHFFFAOYSA-N
XLogP5.07
TPSA66.76 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500378.41
LogP ≤ 55.07
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [3,5-dihydroxy-4-(3-methylcyclohex-2-en-1-yl)phenyl] trifluoromethanesulfinate;prop-1-ene?
The IUPAC name of [3,5-dihydroxy-4-(3-methylcyclohex-2-en-1-yl)phenyl] trifluoromethanesulfinate;prop-1-ene (CID 155724385) is [3,5-dihydroxy-4-(3-methylcyclohex-2-en-1-yl)phenyl] trifluoromethanesulfinate;prop-1-ene.
What is the SMILES notation for [3,5-dihydroxy-4-(3-methylcyclohex-2-en-1-yl)phenyl] trifluoromethanesulfinate;prop-1-ene?
The canonical SMILES for [3,5-dihydroxy-4-(3-methylcyclohex-2-en-1-yl)phenyl] trifluoromethanesulfinate;prop-1-ene is C=CC.CC1=CC(c2c(O)cc(OS(=O)C(F)(F)F)cc2O)CCC1.
What is the InChIKey of [3,5-dihydroxy-4-(3-methylcyclohex-2-en-1-yl)phenyl] trifluoromethanesulfinate;prop-1-ene?
The InChIKey is QDEOWSXIIGWAFW-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H15F3O4S.C3H6/c1-8-3-2-4-9(5-8)13-11(18)6-10(7-12(13)19)21-22(20)14(15,16)17;1-3-2/h5-7,9,18-19H,2-4H2,1H3;3H,1H2,2H3.
What are the key properties of [3,5-dihydroxy-4-(3-methylcyclohex-2-en-1-yl)phenyl] trifluoromethanesulfinate;prop-1-ene?
[3,5-dihydroxy-4-(3-methylcyclohex-2-en-1-yl)phenyl] trifluoromethanesulfinate;prop-1-ene has a molecular weight of 378.41 g/mol, XLogP of 5.07, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [3,5-dihydroxy-4-(3-methylcyclohex-2-en-1-yl)phenyl] trifluoromethanesulfinate;prop-1-ene is sourced from PubChem (CID 155724385), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).