methyl 2-[2-(acetyloxymethyl)-3-fluoro-5-[4-[[[5-(trifluoromethyl)furan-2-yl]methyl-(2,4,6-trimethylphenyl)sulfonylamino]methyl]phenyl]phenyl]sulfanylacetate

C34H33F4NO7S2 — CID 142450865

About methyl 2-[2-(acetyloxymethyl)-3-fluoro-5-[4-[[[5-(trifluoromethyl)furan-2-yl]methyl-(2,4,6-trimethylphenyl)sulfonylamino]methyl]phenyl]phenyl]sulfanylacetate

methyl 2-[2-(acetyloxymethyl)-3-fluoro-5-[4-[[[5-(trifluoromethyl)furan-2-yl]methyl-(2,4,6-trimethylphenyl)sulfonylamino]methyl]phenyl]phenyl]sulfanylacetate (PubChem CID 142450865) has the molecular formula C34H33F4NO7S2 and a molecular weight of 707.76 g/mol. Its IUPAC name is methyl 2-[2-(acetyloxymethyl)-3-fluoro-5-[4-[[[5-(trifluoromethyl)furan-2-yl]methyl-(2,4,6-trimethylphenyl)sulfonylamino]methyl]phenyl]phenyl]sulfanylacetate.

Molecular Properties

• Compound Name: methyl 2-[2-(acetyloxymethyl)-3-fluoro-5-[4-[[[5-(trifluoromethyl)furan-2-yl]methyl-(2,4,6-trimethylphenyl)sulfonylamino]methyl]phenyl]phenyl]sulfanylacetate
• PubChem CID: 142450865
• Molecular Formula: C34H33F4NO7S2
• Molecular Weight: 707.76 g/mol
• Exact Mass: 707.16
• IUPAC Name: methyl 2-[2-(acetyloxymethyl)-3-fluoro-5-[4-[[[5-(trifluoromethyl)furan-2-yl]methyl-(2,4,6-trimethylphenyl)sulfonylamino]methyl]phenyl]phenyl]sulfanylacetate
• SMILES: COC(=O)CSc1cc(-c2ccc(CN(Cc3ccc(C(F)(F)F)o3)S(=O)(=O)c3c(C)cc(C)cc3C)cc2)cc(F)c1COC(C)=O
• InChI: InChI=1S/C34H33F4NO7S2/c1-20-12-21(2)33(22(3)13-20)48(42,43)39(17-27-10-11-31(46-27)34(36,37)38)16-24-6-8-25(9-7-24)26-14-29(35)28(18-45-23(4)40)30(15-26)47-19-32(41)44-5/h6-15H,16-19H2,1-5H3
• InChIKey: XTLXAHHKYJXVJL-UHFFFAOYSA-N
• XLogP: 7.75
• TPSA: 103.12 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 12
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	707.76
LogP ≤ 5	7.75
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of methyl 2-[2-(acetyloxymethyl)-3-fluoro-5-[4-[[[5-(trifluoromethyl)furan-2-yl]methyl-(2,4,6-trimethylphenyl)sulfonylamino]methyl]phenyl]phenyl]sulfanylacetate?

The IUPAC name of methyl 2-[2-(acetyloxymethyl)-3-fluoro-5-[4-[[[5-(trifluoromethyl)furan-2-yl]methyl-(2,4,6-trimethylphenyl)sulfonylamino]methyl]phenyl]phenyl]sulfanylacetate (CID 142450865) is methyl 2-[2-(acetyloxymethyl)-3-fluoro-5-[4-[[[5-(trifluoromethyl)furan-2-yl]methyl-(2,4,6-trimethylphenyl)sulfonylamino]methyl]phenyl]phenyl]sulfanylacetate.

What is the SMILES notation for methyl 2-[2-(acetyloxymethyl)-3-fluoro-5-[4-[[[5-(trifluoromethyl)furan-2-yl]methyl-(2,4,6-trimethylphenyl)sulfonylamino]methyl]phenyl]phenyl]sulfanylacetate?

The canonical SMILES for methyl 2-[2-(acetyloxymethyl)-3-fluoro-5-[4-[[[5-(trifluoromethyl)furan-2-yl]methyl-(2,4,6-trimethylphenyl)sulfonylamino]methyl]phenyl]phenyl]sulfanylacetate is COC(=O)CSc1cc(-c2ccc(CN(Cc3ccc(C(F)(F)F)o3)S(=O)(=O)c3c(C)cc(C)cc3C)cc2)cc(F)c1COC(C)=O.

What is the InChIKey of methyl 2-[2-(acetyloxymethyl)-3-fluoro-5-[4-[[[5-(trifluoromethyl)furan-2-yl]methyl-(2,4,6-trimethylphenyl)sulfonylamino]methyl]phenyl]phenyl]sulfanylacetate?

The InChIKey is XTLXAHHKYJXVJL-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H33F4NO7S2/c1-20-12-21(2)33(22(3)13-20)48(42,43)39(17-27-10-11-31(46-27)34(36,37)38)16-24-6-8-25(9-7-24)26-14-29(35)28(18-45-23(4)40)30(15-26)47-19-32(41)44-5/h6-15H,16-19H2,1-5H3.

What are the key properties of methyl 2-[2-(acetyloxymethyl)-3-fluoro-5-[4-[[[5-(trifluoromethyl)furan-2-yl]methyl-(2,4,6-trimethylphenyl)sulfonylamino]methyl]phenyl]phenyl]sulfanylacetate?

methyl 2-[2-(acetyloxymethyl)-3-fluoro-5-[4-[[[5-(trifluoromethyl)furan-2-yl]methyl-(2,4,6-trimethylphenyl)sulfonylamino]methyl]phenyl]phenyl]sulfanylacetate has a molecular weight of 707.76 g/mol, XLogP of 7.75, 12 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 2-[2-(acetyloxymethyl)-3-fluoro-5-[4-[[[5-(trifluoromethyl)furan-2-yl]methyl-(2,4,6-trimethylphenyl)sulfonylamino]methyl]phenyl]phenyl]sulfanylacetate is sourced from PubChem (CID 142450865), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).