[3,5-dichloro-4-[[2-fluoro-4-(methoxymethoxy)-3-propan-2-ylphenyl]methyl]phenyl] trifluoromethanesulfonate

C19H18Cl2F4O5S — CID 169008694

IUPAC[3,5-dichloro-4-[[2-fluoro-4-(methoxymethoxy)-3-propan-2-ylphenyl]methyl]phenyl] trifluoromethanesulfonate
SMILESCOCOc1ccc(Cc2c(Cl)cc(OS(=O)(=O)C(F)(F)F)cc2Cl)c(F)c1C(C)C
InChIInChI=1S/C19H18Cl2F4O5S/c1-10(2)17-16(29-9-28-3)5-4-11(18(17)22)6-13-14(20)7-12(8-15(13)21)30-31(26,27)19(23,24)25/h4-5,7-8,10H,6,9H2,1-3H3
InChIKeyHTHHOKGMIDOLRK-UHFFFAOYSA-N
MW505.31 g/mol
LogP6.06
Rot. Bonds8

About [3,5-dichloro-4-[[2-fluoro-4-(methoxymethoxy)-3-propan-2-ylphenyl]methyl]phenyl] trifluoromethanesulfonate

[3,5-dichloro-4-[[2-fluoro-4-(methoxymethoxy)-3-propan-2-ylphenyl]methyl]phenyl] trifluoromethanesulfonate (PubChem CID 169008694) has the molecular formula C19H18Cl2F4O5S and a molecular weight of 505.31 g/mol. Its IUPAC name is [3,5-dichloro-4-[[2-fluoro-4-(methoxymethoxy)-3-propan-2-ylphenyl]methyl]phenyl] trifluoromethanesulfonate.

Molecular Properties

Compound Name[3,5-dichloro-4-[[2-fluoro-4-(methoxymethoxy)-3-propan-2-ylphenyl]methyl]phenyl] trifluoromethanesulfonate
PubChem CID169008694
Molecular FormulaC19H18Cl2F4O5S
Molecular Weight505.31 g/mol
Exact Mass504.02
IUPAC Name[3,5-dichloro-4-[[2-fluoro-4-(methoxymethoxy)-3-propan-2-ylphenyl]methyl]phenyl] trifluoromethanesulfonate
SMILESCOCOc1ccc(Cc2c(Cl)cc(OS(=O)(=O)C(F)(F)F)cc2Cl)c(F)c1C(C)C
InChIInChI=1S/C19H18Cl2F4O5S/c1-10(2)17-16(29-9-28-3)5-4-11(18(17)22)6-13-14(20)7-12(8-15(13)21)30-31(26,27)19(23,24)25/h4-5,7-8,10H,6,9H2,1-3H3
InChIKeyHTHHOKGMIDOLRK-UHFFFAOYSA-N
XLogP6.06
TPSA61.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500505.31
LogP ≤ 56.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}, {'alert_name': 'triflate', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [3,5-dichloro-4-[[2-fluoro-4-(methoxymethoxy)-3-propan-2-ylphenyl]methyl]phenyl] trifluoromethanesulfonate?
The IUPAC name of [3,5-dichloro-4-[[2-fluoro-4-(methoxymethoxy)-3-propan-2-ylphenyl]methyl]phenyl] trifluoromethanesulfonate (CID 169008694) is [3,5-dichloro-4-[[2-fluoro-4-(methoxymethoxy)-3-propan-2-ylphenyl]methyl]phenyl] trifluoromethanesulfonate.
What is the SMILES notation for [3,5-dichloro-4-[[2-fluoro-4-(methoxymethoxy)-3-propan-2-ylphenyl]methyl]phenyl] trifluoromethanesulfonate?
The canonical SMILES for [3,5-dichloro-4-[[2-fluoro-4-(methoxymethoxy)-3-propan-2-ylphenyl]methyl]phenyl] trifluoromethanesulfonate is COCOc1ccc(Cc2c(Cl)cc(OS(=O)(=O)C(F)(F)F)cc2Cl)c(F)c1C(C)C.
What is the InChIKey of [3,5-dichloro-4-[[2-fluoro-4-(methoxymethoxy)-3-propan-2-ylphenyl]methyl]phenyl] trifluoromethanesulfonate?
The InChIKey is HTHHOKGMIDOLRK-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H18Cl2F4O5S/c1-10(2)17-16(29-9-28-3)5-4-11(18(17)22)6-13-14(20)7-12(8-15(13)21)30-31(26,27)19(23,24)25/h4-5,7-8,10H,6,9H2,1-3H3.
What are the key properties of [3,5-dichloro-4-[[2-fluoro-4-(methoxymethoxy)-3-propan-2-ylphenyl]methyl]phenyl] trifluoromethanesulfonate?
[3,5-dichloro-4-[[2-fluoro-4-(methoxymethoxy)-3-propan-2-ylphenyl]methyl]phenyl] trifluoromethanesulfonate has a molecular weight of 505.31 g/mol, XLogP of 6.06, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [3,5-dichloro-4-[[2-fluoro-4-(methoxymethoxy)-3-propan-2-ylphenyl]methyl]phenyl] trifluoromethanesulfonate is sourced from PubChem (CID 169008694), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).