3,4-dihydro-2H-chromen-6-yl trifluoromethanesulfonate

C10H9F3O4S — CID 142646330

IUPAC3,4-dihydro-2H-chromen-6-yl trifluoromethanesulfonate
SMILESO=S(=O)(Oc1ccc2c(c1)CCCO2)C(F)(F)F
InChIInChI=1S/C10H9F3O4S/c11-10(12,13)18(14,15)17-8-3-4-9-7(6-8)2-1-5-16-9/h3-4,6H,1-2,5H2
InChIKeyQUEMEPAJCCNKTG-UHFFFAOYSA-N
MW282.24 g/mol
LogP2.24
Rot. Bonds2

About 3,4-dihydro-2H-chromen-6-yl trifluoromethanesulfonate

3,4-dihydro-2H-chromen-6-yl trifluoromethanesulfonate (PubChem CID 142646330) has the molecular formula C10H9F3O4S and a molecular weight of 282.24 g/mol. Its IUPAC name is 3,4-dihydro-2H-chromen-6-yl trifluoromethanesulfonate.

Molecular Properties

Compound Name3,4-dihydro-2H-chromen-6-yl trifluoromethanesulfonate
PubChem CID142646330
Molecular FormulaC10H9F3O4S
Molecular Weight282.24 g/mol
Exact Mass282.02
IUPAC Name3,4-dihydro-2H-chromen-6-yl trifluoromethanesulfonate
SMILESO=S(=O)(Oc1ccc2c(c1)CCCO2)C(F)(F)F
InChIInChI=1S/C10H9F3O4S/c11-10(12,13)18(14,15)17-8-3-4-9-7(6-8)2-1-5-16-9/h3-4,6H,1-2,5H2
InChIKeyQUEMEPAJCCNKTG-UHFFFAOYSA-N
XLogP2.24
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.24
LogP ≤ 52.24
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

6-Methoxy-2H-1-benzopyran
CID 29052
Methanesulfonic acid, 1,1,1-trifluoro-, 4'-ethoxy-2',3,3'-trifluoro(1,1'-biphenyl)-2-yl ester
CID 118458343
3,4-Dihydro-2H-1-benzopyran-6-ol
CID 15122338
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
2,2-Difluoro-3,4-dihydro-2H-1-benzopyran
CID 14418574
3-(3-(Trifluoromethyl)phenoxy)propane-1-sulfonyl chloride
CID 64200843
Sulfamic acid 2-cyclohexyl-chroman-6-yl ester
CID 11781904
(Z)-4-Methyl-3,6,7,8-tetrahydro-2H-benzo[b]oxecin-10-yl trifluoromethanesulfonate
CID 66557290
3-Fluorochroman
CID 15415122

Frequently Asked Questions

What is the IUPAC name of 3,4-dihydro-2H-chromen-6-yl trifluoromethanesulfonate?
The IUPAC name of 3,4-dihydro-2H-chromen-6-yl trifluoromethanesulfonate (CID 142646330) is 3,4-dihydro-2H-chromen-6-yl trifluoromethanesulfonate.
What is the SMILES notation for 3,4-dihydro-2H-chromen-6-yl trifluoromethanesulfonate?
The canonical SMILES for 3,4-dihydro-2H-chromen-6-yl trifluoromethanesulfonate is O=S(=O)(Oc1ccc2c(c1)CCCO2)C(F)(F)F.
What is the InChIKey of 3,4-dihydro-2H-chromen-6-yl trifluoromethanesulfonate?
The InChIKey is QUEMEPAJCCNKTG-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H9F3O4S/c11-10(12,13)18(14,15)17-8-3-4-9-7(6-8)2-1-5-16-9/h3-4,6H,1-2,5H2.
What are the key properties of 3,4-dihydro-2H-chromen-6-yl trifluoromethanesulfonate?
3,4-dihydro-2H-chromen-6-yl trifluoromethanesulfonate has a molecular weight of 282.24 g/mol, XLogP of 2.24, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3,4-dihydro-2H-chromen-6-yl trifluoromethanesulfonate is sourced from PubChem (CID 142646330), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).