1-[3-(2,6-dichlorophenyl)-5-fluoro-2-methoxyphenyl]butan-2-yl methanesulfonate

C18H19Cl2FO4S — CID 58646947

IUPAC1-[3-(2,6-dichlorophenyl)-5-fluoro-2-methoxyphenyl]butan-2-yl methanesulfonate
SMILESCCC(Cc1cc(F)cc(-c2c(Cl)cccc2Cl)c1OC)OS(C)(=O)=O
InChIInChI=1S/C18H19Cl2FO4S/c1-4-13(25-26(3,22)23)9-11-8-12(21)10-14(18(11)24-2)17-15(19)6-5-7-16(17)20/h5-8,10,13H,4,9H2,1-3H3
InChIKeyVZROCOPPTGWPPA-UHFFFAOYSA-N
MW421.32 g/mol
LogP5.11
Rot. Bonds7

About 1-[3-(2,6-dichlorophenyl)-5-fluoro-2-methoxyphenyl]butan-2-yl methanesulfonate

1-[3-(2,6-dichlorophenyl)-5-fluoro-2-methoxyphenyl]butan-2-yl methanesulfonate (PubChem CID 58646947) has the molecular formula C18H19Cl2FO4S and a molecular weight of 421.32 g/mol. Its IUPAC name is 1-[3-(2,6-dichlorophenyl)-5-fluoro-2-methoxyphenyl]butan-2-yl methanesulfonate.

Molecular Properties

Compound Name1-[3-(2,6-dichlorophenyl)-5-fluoro-2-methoxyphenyl]butan-2-yl methanesulfonate
PubChem CID58646947
Molecular FormulaC18H19Cl2FO4S
Molecular Weight421.32 g/mol
Exact Mass420.04
IUPAC Name1-[3-(2,6-dichlorophenyl)-5-fluoro-2-methoxyphenyl]butan-2-yl methanesulfonate
SMILESCCC(Cc1cc(F)cc(-c2c(Cl)cccc2Cl)c1OC)OS(C)(=O)=O
InChIInChI=1S/C18H19Cl2FO4S/c1-4-13(25-26(3,22)23)9-11-8-12(21)10-14(18(11)24-2)17-15(19)6-5-7-16(17)20/h5-8,10,13H,4,9H2,1-3H3
InChIKeyVZROCOPPTGWPPA-UHFFFAOYSA-N
XLogP5.11
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500421.32
LogP ≤ 55.11
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

7-(2,6-Dichlorophenyl)-2-ethyl-5-fluoro-2,3-dihydro-1-benzofuran
CID 58646944
2-[[3-(2,6-Dichlorophenyl)-5-fluoro-2-methoxyphenyl]methyl]oxirane
CID 58646945
[(2S)-3-[3-(2,6-dichlorophenyl)-5-fluoro-2-methoxyphenyl]-2-hydroxypropyl] 4-methylbenzenesulfonate
CID 58646946
2',6'-Dichloro-5-fluoro-2-methoxybiphenyl
CID 58646955
(S)-4-(2',6'-Dichloro-5-fluoro-2-methoxybiphenyl-3-yl)-3-hydroxybutanenitrile
CID 58646959
[(2S)-1-cyano-3-[3-(2,6-dichlorophenyl)-5-fluoro-2-methoxyphenyl]propan-2-yl] methanesulfonate
CID 58646961
(2S)-9-(2,6-dichlorophenyl)-2-ethyl-7-fluoro-2,3,4,5-tetrahydro-1-benzoxepine
CID 58755015
(2S)-7-(2,6-dichlorophenyl)-2-ethyl-5-fluoro-2,3-dihydro-1-benzofuran
CID 59813989
(S)-2-[(2',6'-dichloro-5-fluoro-2-methoxybiphenyl-3-yl)-methyl]oxirane
CID 59813990
1-(2,6-dichlorophenyl)-5-fluoro-2-methoxy-3-[(2R)-2-methylbutyl]benzene
CID 59813992
[(2R)-1-[3-(2,6-dichlorophenyl)-5-fluoro-2-methoxyphenyl]butan-2-yl] methanesulfonate
CID 59813993
7-(2,6-Dichlorophenyl)-5-fluoro-2-methyl-2,3-dihydro-1-benzofuran
CID 69107953

Frequently Asked Questions

What is the IUPAC name of 1-[3-(2,6-dichlorophenyl)-5-fluoro-2-methoxyphenyl]butan-2-yl methanesulfonate?
The IUPAC name of 1-[3-(2,6-dichlorophenyl)-5-fluoro-2-methoxyphenyl]butan-2-yl methanesulfonate (CID 58646947) is 1-[3-(2,6-dichlorophenyl)-5-fluoro-2-methoxyphenyl]butan-2-yl methanesulfonate.
What is the SMILES notation for 1-[3-(2,6-dichlorophenyl)-5-fluoro-2-methoxyphenyl]butan-2-yl methanesulfonate?
The canonical SMILES for 1-[3-(2,6-dichlorophenyl)-5-fluoro-2-methoxyphenyl]butan-2-yl methanesulfonate is CCC(Cc1cc(F)cc(-c2c(Cl)cccc2Cl)c1OC)OS(C)(=O)=O.
What is the InChIKey of 1-[3-(2,6-dichlorophenyl)-5-fluoro-2-methoxyphenyl]butan-2-yl methanesulfonate?
The InChIKey is VZROCOPPTGWPPA-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19Cl2FO4S/c1-4-13(25-26(3,22)23)9-11-8-12(21)10-14(18(11)24-2)17-15(19)6-5-7-16(17)20/h5-8,10,13H,4,9H2,1-3H3.
What are the key properties of 1-[3-(2,6-dichlorophenyl)-5-fluoro-2-methoxyphenyl]butan-2-yl methanesulfonate?
1-[3-(2,6-dichlorophenyl)-5-fluoro-2-methoxyphenyl]butan-2-yl methanesulfonate has a molecular weight of 421.32 g/mol, XLogP of 5.11, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-(2,6-dichlorophenyl)-5-fluoro-2-methoxyphenyl]butan-2-yl methanesulfonate is sourced from PubChem (CID 58646947), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).