[(4Z)-4-methyl-3,6,7,8-tetrahydro-2H-1-benzoxecin-10-yl] trifluoromethanesulfonate

C15H17F3O4S — CID 66557290

IUPAC[(4Z)-4-methyl-3,6,7,8-tetrahydro-2H-1-benzoxecin-10-yl] trifluoromethanesulfonate
SMILESC/C1=C/CCCc2cc(OS(=O)(=O)C(F)(F)F)ccc2OCC1
InChIInChI=1S/C15H17F3O4S/c1-11-4-2-3-5-12-10-13(6-7-14(12)21-9-8-11)22-23(19,20)15(16,17)18/h4,6-7,10H,2-3,5,8-9H2,1H3/b11-4-
InChIKeyWZIPHPMZEDEFAI-WCIBSUBMSA-N
MW350.36 g/mol
LogP3.97
Rot. Bonds2

About [(4Z)-4-methyl-3,6,7,8-tetrahydro-2H-1-benzoxecin-10-yl] trifluoromethanesulfonate

[(4Z)-4-methyl-3,6,7,8-tetrahydro-2H-1-benzoxecin-10-yl] trifluoromethanesulfonate (PubChem CID 66557290) has the molecular formula C15H17F3O4S and a molecular weight of 350.36 g/mol. Its IUPAC name is [(4Z)-4-methyl-3,6,7,8-tetrahydro-2H-1-benzoxecin-10-yl] trifluoromethanesulfonate.

Molecular Properties

Compound Name[(4Z)-4-methyl-3,6,7,8-tetrahydro-2H-1-benzoxecin-10-yl] trifluoromethanesulfonate
PubChem CID66557290
Molecular FormulaC15H17F3O4S
Molecular Weight350.36 g/mol
Exact Mass350.08
IUPAC Name[(4Z)-4-methyl-3,6,7,8-tetrahydro-2H-1-benzoxecin-10-yl] trifluoromethanesulfonate
SMILESC/C1=C/CCCc2cc(OS(=O)(=O)C(F)(F)F)ccc2OCC1
InChIInChI=1S/C15H17F3O4S/c1-11-4-2-3-5-12-10-13(6-7-14(12)21-9-8-11)22-23(19,20)15(16,17)18/h4,6-7,10H,2-3,5,8-9H2,1H3/b11-4-
InChIKeyWZIPHPMZEDEFAI-WCIBSUBMSA-N
XLogP3.97
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.36
LogP ≤ 53.97
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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'}

Analyze [(4Z)-4-methyl-3,6,7,8-tetrahydro-2H-1-benzoxecin-10-yl] trifluoromethanesulfonate with MolForge

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Related Compounds

6-Methoxy-2H-1-benzopyran
CID 29052
2-Allyl-4-methoxy-1-propoxybenzene (4c)
CID 24770788
6-Methoxy-2,2-dimethyl-2H-1-benzopyran
CID 11745424
Methanesulfonic acid, 1,1,1-trifluoro-, 4'-ethoxy-2',3,3'-trifluoro(1,1'-biphenyl)-2-yl ester
CID 118458343
6-Phenylmethoxy-1,2lambda6-benzoxathiine 2,2-dioxide
CID 71716939
6-Methoxy-1,2lambda6-benzoxathiine 2,2-dioxide
CID 118737278
6-Prop-2-ynoxy-1,2lambda6-benzoxathiine 2,2-dioxide
CID 155520507
6-Prop-2-enoxychromene-2-thione
CID 57386889
2-Allyl-1-ethoxy-4-methoxybenzene (4b)
CID 24770153
2-Allyl-1-butoxy-4-methoxybenzene (4e)
CID 24770791
2-Allyl-1-isopropoxy-4-methoxybenzene (4d)
CID 52913561
2-Allyl-1-sec-butoxy-4-methoxybenzene (4f)
CID 129010802

Frequently Asked Questions

What is the IUPAC name of [(4Z)-4-methyl-3,6,7,8-tetrahydro-2H-1-benzoxecin-10-yl] trifluoromethanesulfonate?
The IUPAC name of [(4Z)-4-methyl-3,6,7,8-tetrahydro-2H-1-benzoxecin-10-yl] trifluoromethanesulfonate (CID 66557290) is [(4Z)-4-methyl-3,6,7,8-tetrahydro-2H-1-benzoxecin-10-yl] trifluoromethanesulfonate.
What is the SMILES notation for [(4Z)-4-methyl-3,6,7,8-tetrahydro-2H-1-benzoxecin-10-yl] trifluoromethanesulfonate?
The canonical SMILES for [(4Z)-4-methyl-3,6,7,8-tetrahydro-2H-1-benzoxecin-10-yl] trifluoromethanesulfonate is C/C1=C/CCCc2cc(OS(=O)(=O)C(F)(F)F)ccc2OCC1.
What is the InChIKey of [(4Z)-4-methyl-3,6,7,8-tetrahydro-2H-1-benzoxecin-10-yl] trifluoromethanesulfonate?
The InChIKey is WZIPHPMZEDEFAI-WCIBSUBMSA-N. The full InChI is InChI=1S/C15H17F3O4S/c1-11-4-2-3-5-12-10-13(6-7-14(12)21-9-8-11)22-23(19,20)15(16,17)18/h4,6-7,10H,2-3,5,8-9H2,1H3/b11-4-.
What are the key properties of [(4Z)-4-methyl-3,6,7,8-tetrahydro-2H-1-benzoxecin-10-yl] trifluoromethanesulfonate?
[(4Z)-4-methyl-3,6,7,8-tetrahydro-2H-1-benzoxecin-10-yl] trifluoromethanesulfonate has a molecular weight of 350.36 g/mol, XLogP of 3.97, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(4Z)-4-methyl-3,6,7,8-tetrahydro-2H-1-benzoxecin-10-yl] trifluoromethanesulfonate is sourced from PubChem (CID 66557290), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).