(7-tert-butyl-2,2-dimethylchromen-4-yl) trifluoromethanesulfonate

C16H19F3O4S — CID 118325079

IUPAC(7-tert-butyl-2,2-dimethylchromen-4-yl) trifluoromethanesulfonate
SMILESCC1(C)C=C(OS(=O)(=O)C(F)(F)F)c2ccc(C(C)(C)C)cc2O1
InChIInChI=1S/C16H19F3O4S/c1-14(2,3)10-6-7-11-12(8-10)22-15(4,5)9-13(11)23-24(20,21)16(17,18)19/h6-9H,1-5H3
InChIKeyKGISWXQCEWPVLW-UHFFFAOYSA-N
MW364.39 g/mol
LogP4.36
Rot. Bonds2

About (7-tert-butyl-2,2-dimethylchromen-4-yl) trifluoromethanesulfonate

(7-tert-butyl-2,2-dimethylchromen-4-yl) trifluoromethanesulfonate (PubChem CID 118325079) has the molecular formula C16H19F3O4S and a molecular weight of 364.39 g/mol. Its IUPAC name is (7-tert-butyl-2,2-dimethylchromen-4-yl) trifluoromethanesulfonate.

Molecular Properties

Compound Name(7-tert-butyl-2,2-dimethylchromen-4-yl) trifluoromethanesulfonate
PubChem CID118325079
Molecular FormulaC16H19F3O4S
Molecular Weight364.39 g/mol
Exact Mass364.10
IUPAC Name(7-tert-butyl-2,2-dimethylchromen-4-yl) trifluoromethanesulfonate
SMILESCC1(C)C=C(OS(=O)(=O)C(F)(F)F)c2ccc(C(C)(C)C)cc2O1
InChIInChI=1S/C16H19F3O4S/c1-14(2,3)10-6-7-11-12(8-10)22-15(4,5)9-13(11)23-24(20,21)16(17,18)19/h6-9H,1-5H3
InChIKeyKGISWXQCEWPVLW-UHFFFAOYSA-N
XLogP4.36
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500364.39
LogP ≤ 54.36
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

(2,2,6-trimethylchromen-4-yl) trifluoromethanesulfonate
CID 101273068
[2,2-dimethyl-4-(trifluoromethyl)chromen-7-yl] trifluoromethanesulfonate
CID 174600169
CID 87467012
CID 87467012
(2,2-dimethyl-4-phenylchromen-7-yl) trifluoromethanesulfonate
CID 59443090
[7-[tert-butyl(dimethyl)silyl]oxy-2,2-diethylchromen-4-yl] trifluoromethanesulfonate
CID 59442972
(4-tert-butyl-2-phenylphenyl) trifluoromethanesulfonate
CID 172878022
(3-tert-butylphenyl) trifluoromethanesulfonate
CID 22261847
(2,2,7-trimethyl-1,3-benzoxazin-4-yl) trifluoromethanesulfonate
CID 10829731
(4-tert-butyl-2-iodophenyl) trifluoromethanesulfonate
CID 121223682
(8-tert-butyldibenzofuran-2-yl) trifluoromethanesulfonate
CID 134471977
(7-ethoxy-2,2-dimethyl-1,3-benzoxazin-4-yl) trifluoromethanesulfonate
CID 10594204
(7-methoxy-2H-chromen-4-yl) trifluoromethanesulfonate
CID 155625221

Frequently Asked Questions

What is the IUPAC name of (7-tert-butyl-2,2-dimethylchromen-4-yl) trifluoromethanesulfonate?
The IUPAC name of (7-tert-butyl-2,2-dimethylchromen-4-yl) trifluoromethanesulfonate (CID 118325079) is (7-tert-butyl-2,2-dimethylchromen-4-yl) trifluoromethanesulfonate.
What is the SMILES notation for (7-tert-butyl-2,2-dimethylchromen-4-yl) trifluoromethanesulfonate?
The canonical SMILES for (7-tert-butyl-2,2-dimethylchromen-4-yl) trifluoromethanesulfonate is CC1(C)C=C(OS(=O)(=O)C(F)(F)F)c2ccc(C(C)(C)C)cc2O1.
What is the InChIKey of (7-tert-butyl-2,2-dimethylchromen-4-yl) trifluoromethanesulfonate?
The InChIKey is KGISWXQCEWPVLW-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19F3O4S/c1-14(2,3)10-6-7-11-12(8-10)22-15(4,5)9-13(11)23-24(20,21)16(17,18)19/h6-9H,1-5H3.
What are the key properties of (7-tert-butyl-2,2-dimethylchromen-4-yl) trifluoromethanesulfonate?
(7-tert-butyl-2,2-dimethylchromen-4-yl) trifluoromethanesulfonate has a molecular weight of 364.39 g/mol, XLogP of 4.36, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (7-tert-butyl-2,2-dimethylchromen-4-yl) trifluoromethanesulfonate is sourced from PubChem (CID 118325079), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).