5-[4-ethyl-4-[3-(trifluoromethyl)phenyl]sulfonyloxan-2-yl]-2,3-dihydro-1-benzofuran;2-(3-fluoro-4-methylsulfonylphenyl)-4-methyl-4-[3-(trifluoromethoxy)phenyl]sulfonyloxane

C42H43F7O10S3 — CID 118456534

IUPAC5-[4-ethyl-4-[3-(trifluoromethyl)phenyl]sulfonyloxan-2-yl]-2,3-dihydro-1-benzofuran;2-(3-fluoro-4-methylsulfonylphenyl)-4-methyl-4-[3-(trifluoromethoxy)phenyl]sulfonyloxane
SMILESCC1(S(=O)(=O)c2cccc(OC(F)(F)F)c2)CCOC(c2ccc(S(C)(=O)=O)c(F)c2)C1.CCC1(S(=O)(=O)c2cccc(C(F)(F)F)c2)CCOC(c2ccc3c(c2)CCO3)C1
InChIInChI=1S/C22H23F3O4S.C20H20F4O6S2/c1-2-21(30(26,27)18-5-3-4-17(13-18)22(23,24)25)9-11-29-20(14-21)15-6-7-19-16(12-15)8-10-28-19;1-19(32(27,28)15-5-3-4-14(11-15)30-20(22,23)24)8-9-29-17(12-19)13-6-7-18(16(21)10-13)31(2,25)26/h3-7,12-13,20H,2,8-11,14H2,1H3;3-7,10-11,17H,8-9,12H2,1-2H3
InChIKeyDNDASSSISRKERI-UHFFFAOYSA-N
MW936.98 g/mol
LogP9.33
Rot. Bonds9

About 5-[4-ethyl-4-[3-(trifluoromethyl)phenyl]sulfonyloxan-2-yl]-2,3-dihydro-1-benzofuran;2-(3-fluoro-4-methylsulfonylphenyl)-4-methyl-4-[3-(trifluoromethoxy)phenyl]sulfonyloxane

5-[4-ethyl-4-[3-(trifluoromethyl)phenyl]sulfonyloxan-2-yl]-2,3-dihydro-1-benzofuran;2-(3-fluoro-4-methylsulfonylphenyl)-4-methyl-4-[3-(trifluoromethoxy)phenyl]sulfonyloxane (PubChem CID 118456534) has the molecular formula C42H43F7O10S3 and a molecular weight of 936.98 g/mol. Its IUPAC name is 5-[4-ethyl-4-[3-(trifluoromethyl)phenyl]sulfonyloxan-2-yl]-2,3-dihydro-1-benzofuran;2-(3-fluoro-4-methylsulfonylphenyl)-4-methyl-4-[3-(trifluoromethoxy)phenyl]sulfonyloxane.

Molecular Properties

Compound Name5-[4-ethyl-4-[3-(trifluoromethyl)phenyl]sulfonyloxan-2-yl]-2,3-dihydro-1-benzofuran;2-(3-fluoro-4-methylsulfonylphenyl)-4-methyl-4-[3-(trifluoromethoxy)phenyl]sulfonyloxane
PubChem CID118456534
Molecular FormulaC42H43F7O10S3
Molecular Weight936.98 g/mol
Exact Mass936.19
IUPAC Name5-[4-ethyl-4-[3-(trifluoromethyl)phenyl]sulfonyloxan-2-yl]-2,3-dihydro-1-benzofuran;2-(3-fluoro-4-methylsulfonylphenyl)-4-methyl-4-[3-(trifluoromethoxy)phenyl]sulfonyloxane
SMILESCC1(S(=O)(=O)c2cccc(OC(F)(F)F)c2)CCOC(c2ccc(S(C)(=O)=O)c(F)c2)C1.CCC1(S(=O)(=O)c2cccc(C(F)(F)F)c2)CCOC(c2ccc3c(c2)CCO3)C1
InChIInChI=1S/C22H23F3O4S.C20H20F4O6S2/c1-2-21(30(26,27)18-5-3-4-17(13-18)22(23,24)25)9-11-29-20(14-21)15-6-7-19-16(12-15)8-10-28-19;1-19(32(27,28)15-5-3-4-14(11-15)30-20(22,23)24)8-9-29-17(12-19)13-6-7-18(16(21)10-13)31(2,25)26/h3-7,12-13,20H,2,8-11,14H2,1H3;3-7,10-11,17H,8-9,12H2,1-2H3
InChIKeyDNDASSSISRKERI-UHFFFAOYSA-N
XLogP9.33
TPSA139.34 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds9
Heavy Atoms62
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500936.98
LogP ≤ 59.33
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

Analyze 5-[4-ethyl-4-[3-(trifluoromethyl)phenyl]sulfonyloxan-2-yl]-2,3-dihydro-1-benzofuran;2-(3-fluoro-4-methylsulfonylphenyl)-4-methyl-4-[3-(trifluoromethoxy)phenyl]sulfonyloxane with MolForge

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Frequently Asked Questions

What is the IUPAC name of 5-[4-ethyl-4-[3-(trifluoromethyl)phenyl]sulfonyloxan-2-yl]-2,3-dihydro-1-benzofuran;2-(3-fluoro-4-methylsulfonylphenyl)-4-methyl-4-[3-(trifluoromethoxy)phenyl]sulfonyloxane?
The IUPAC name of 5-[4-ethyl-4-[3-(trifluoromethyl)phenyl]sulfonyloxan-2-yl]-2,3-dihydro-1-benzofuran;2-(3-fluoro-4-methylsulfonylphenyl)-4-methyl-4-[3-(trifluoromethoxy)phenyl]sulfonyloxane (CID 118456534) is 5-[4-ethyl-4-[3-(trifluoromethyl)phenyl]sulfonyloxan-2-yl]-2,3-dihydro-1-benzofuran;2-(3-fluoro-4-methylsulfonylphenyl)-4-methyl-4-[3-(trifluoromethoxy)phenyl]sulfonyloxane.
What is the SMILES notation for 5-[4-ethyl-4-[3-(trifluoromethyl)phenyl]sulfonyloxan-2-yl]-2,3-dihydro-1-benzofuran;2-(3-fluoro-4-methylsulfonylphenyl)-4-methyl-4-[3-(trifluoromethoxy)phenyl]sulfonyloxane?
The canonical SMILES for 5-[4-ethyl-4-[3-(trifluoromethyl)phenyl]sulfonyloxan-2-yl]-2,3-dihydro-1-benzofuran;2-(3-fluoro-4-methylsulfonylphenyl)-4-methyl-4-[3-(trifluoromethoxy)phenyl]sulfonyloxane is CC1(S(=O)(=O)c2cccc(OC(F)(F)F)c2)CCOC(c2ccc(S(C)(=O)=O)c(F)c2)C1.CCC1(S(=O)(=O)c2cccc(C(F)(F)F)c2)CCOC(c2ccc3c(c2)CCO3)C1.
What is the InChIKey of 5-[4-ethyl-4-[3-(trifluoromethyl)phenyl]sulfonyloxan-2-yl]-2,3-dihydro-1-benzofuran;2-(3-fluoro-4-methylsulfonylphenyl)-4-methyl-4-[3-(trifluoromethoxy)phenyl]sulfonyloxane?
The InChIKey is DNDASSSISRKERI-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23F3O4S.C20H20F4O6S2/c1-2-21(30(26,27)18-5-3-4-17(13-18)22(23,24)25)9-11-29-20(14-21)15-6-7-19-16(12-15)8-10-28-19;1-19(32(27,28)15-5-3-4-14(11-15)30-20(22,23)24)8-9-29-17(12-19)13-6-7-18(16(21)10-13)31(2,25)26/h3-7,12-13,20H,2,8-11,14H2,1H3;3-7,10-11,17H,8-9,12H2,1-2H3.
What are the key properties of 5-[4-ethyl-4-[3-(trifluoromethyl)phenyl]sulfonyloxan-2-yl]-2,3-dihydro-1-benzofuran;2-(3-fluoro-4-methylsulfonylphenyl)-4-methyl-4-[3-(trifluoromethoxy)phenyl]sulfonyloxane?
5-[4-ethyl-4-[3-(trifluoromethyl)phenyl]sulfonyloxan-2-yl]-2,3-dihydro-1-benzofuran;2-(3-fluoro-4-methylsulfonylphenyl)-4-methyl-4-[3-(trifluoromethoxy)phenyl]sulfonyloxane has a molecular weight of 936.98 g/mol, XLogP of 9.33, 9 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[4-ethyl-4-[3-(trifluoromethyl)phenyl]sulfonyloxan-2-yl]-2,3-dihydro-1-benzofuran;2-(3-fluoro-4-methylsulfonylphenyl)-4-methyl-4-[3-(trifluoromethoxy)phenyl]sulfonyloxane is sourced from PubChem (CID 118456534), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).