methyl 2-[7-[3,5-bis(trifluoromethyl)phenyl]-5-(trifluoromethyl)-2,3-dihydro-1-benzofuran-2-yl]-4-methylbenzenesulfonate

C25H17F9O4S — CID 90999422

IUPACmethyl 2-[7-[3,5-bis(trifluoromethyl)phenyl]-5-(trifluoromethyl)-2,3-dihydro-1-benzofuran-2-yl]-4-methylbenzenesulfonate
SMILESCOS(=O)(=O)c1ccc(C)cc1C1Cc2cc(C(F)(F)F)cc(-c3cc(C(F)(F)F)cc(C(F)(F)F)c3)c2O1
InChIInChI=1S/C25H17F9O4S/c1-12-3-4-21(39(35,36)37-2)19(5-12)20-9-14-8-17(25(32,33)34)11-18(22(14)38-20)13-6-15(23(26,27)28)10-16(7-13)24(29,30)31/h3-8,10-11,20H,9H2,1-2H3
InChIKeyGLJXFDJZMLZPKB-UHFFFAOYSA-N
MW584.46 g/mol
LogP7.73
Rot. Bonds4

About methyl 2-[7-[3,5-bis(trifluoromethyl)phenyl]-5-(trifluoromethyl)-2,3-dihydro-1-benzofuran-2-yl]-4-methylbenzenesulfonate

methyl 2-[7-[3,5-bis(trifluoromethyl)phenyl]-5-(trifluoromethyl)-2,3-dihydro-1-benzofuran-2-yl]-4-methylbenzenesulfonate (PubChem CID 90999422) has the molecular formula C25H17F9O4S and a molecular weight of 584.46 g/mol. Its IUPAC name is methyl 2-[7-[3,5-bis(trifluoromethyl)phenyl]-5-(trifluoromethyl)-2,3-dihydro-1-benzofuran-2-yl]-4-methylbenzenesulfonate.

Molecular Properties

Compound Namemethyl 2-[7-[3,5-bis(trifluoromethyl)phenyl]-5-(trifluoromethyl)-2,3-dihydro-1-benzofuran-2-yl]-4-methylbenzenesulfonate
PubChem CID90999422
Molecular FormulaC25H17F9O4S
Molecular Weight584.46 g/mol
Exact Mass584.07
IUPAC Namemethyl 2-[7-[3,5-bis(trifluoromethyl)phenyl]-5-(trifluoromethyl)-2,3-dihydro-1-benzofuran-2-yl]-4-methylbenzenesulfonate
SMILESCOS(=O)(=O)c1ccc(C)cc1C1Cc2cc(C(F)(F)F)cc(-c3cc(C(F)(F)F)cc(C(F)(F)F)c3)c2O1
InChIInChI=1S/C25H17F9O4S/c1-12-3-4-21(39(35,36)37-2)19(5-12)20-9-14-8-17(25(32,33)34)11-18(22(14)38-20)13-6-15(23(26,27)28)10-16(7-13)24(29,30)31/h3-8,10-11,20H,9H2,1-2H3
InChIKeyGLJXFDJZMLZPKB-UHFFFAOYSA-N
XLogP7.73
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500584.46
LogP ≤ 57.73
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

4-Methylbenzenesulfonic acid (Z)-1-(trifluoromethyl)-2-(4-methoxyphenyl)-2-phenylethenyl ester
CID 101450005
[(E)-3,3,3-trifluoro-1-(3-fluorophenyl)-1-(4-methoxyphenyl)prop-1-en-2-yl] 4-methylbenzenesulfonate
CID 135053911
[(E)-3,3,3-trifluoro-1-(4-methoxyphenyl)-1-phenylprop-1-en-2-yl] 4-methylbenzenesulfonate
CID 135055710
1-(2-Benzylphenoxy)propan-2-yl 4-methylbenzenesulfonate
CID 14456342
5-(4-Benzyloxyphenyl)pentyl tosylate
CID 15328769
(6-fluoro-8-phenyl-3,4-dihydro-2H-chromen-2-yl)methyl 4-methylbenzenesulfonate
CID 18694201
[4-[3-Fluoro-4-(trifluoromethoxy)phenyl]cyclohexyl]methyl 4-methylbenzenesulfonate
CID 19428858
4-[2-[4-Methoxy-3,5-bis(trifluoromethyl)phenyl]phenyl]benzenesulfonamide
CID 23451406
[4-(3-Fluoro-4-phenylmethoxyphenyl)-2-methylphenyl] trifluoromethanesulfonate
CID 23539030
2-[4-[(3-Fluorophenyl)methyl]phenoxy]ethyl 4-methylbenzenesulfonate
CID 23553172
2-[4-[(4-Fluorophenyl)methyl]phenoxy]ethyl 4-methylbenzenesulfonate
CID 23553180
2-[4-[(3-Fluoro-4-methoxyphenyl)methyl]phenoxy]ethyl 4-methylbenzenesulfonate
CID 23553246

Frequently Asked Questions

What is the IUPAC name of methyl 2-[7-[3,5-bis(trifluoromethyl)phenyl]-5-(trifluoromethyl)-2,3-dihydro-1-benzofuran-2-yl]-4-methylbenzenesulfonate?
The IUPAC name of methyl 2-[7-[3,5-bis(trifluoromethyl)phenyl]-5-(trifluoromethyl)-2,3-dihydro-1-benzofuran-2-yl]-4-methylbenzenesulfonate (CID 90999422) is methyl 2-[7-[3,5-bis(trifluoromethyl)phenyl]-5-(trifluoromethyl)-2,3-dihydro-1-benzofuran-2-yl]-4-methylbenzenesulfonate.
What is the SMILES notation for methyl 2-[7-[3,5-bis(trifluoromethyl)phenyl]-5-(trifluoromethyl)-2,3-dihydro-1-benzofuran-2-yl]-4-methylbenzenesulfonate?
The canonical SMILES for methyl 2-[7-[3,5-bis(trifluoromethyl)phenyl]-5-(trifluoromethyl)-2,3-dihydro-1-benzofuran-2-yl]-4-methylbenzenesulfonate is COS(=O)(=O)c1ccc(C)cc1C1Cc2cc(C(F)(F)F)cc(-c3cc(C(F)(F)F)cc(C(F)(F)F)c3)c2O1.
What is the InChIKey of methyl 2-[7-[3,5-bis(trifluoromethyl)phenyl]-5-(trifluoromethyl)-2,3-dihydro-1-benzofuran-2-yl]-4-methylbenzenesulfonate?
The InChIKey is GLJXFDJZMLZPKB-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H17F9O4S/c1-12-3-4-21(39(35,36)37-2)19(5-12)20-9-14-8-17(25(32,33)34)11-18(22(14)38-20)13-6-15(23(26,27)28)10-16(7-13)24(29,30)31/h3-8,10-11,20H,9H2,1-2H3.
What are the key properties of methyl 2-[7-[3,5-bis(trifluoromethyl)phenyl]-5-(trifluoromethyl)-2,3-dihydro-1-benzofuran-2-yl]-4-methylbenzenesulfonate?
methyl 2-[7-[3,5-bis(trifluoromethyl)phenyl]-5-(trifluoromethyl)-2,3-dihydro-1-benzofuran-2-yl]-4-methylbenzenesulfonate has a molecular weight of 584.46 g/mol, XLogP of 7.73, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[7-[3,5-bis(trifluoromethyl)phenyl]-5-(trifluoromethyl)-2,3-dihydro-1-benzofuran-2-yl]-4-methylbenzenesulfonate is sourced from PubChem (CID 90999422), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).