[8-(2,6-dichlorophenyl)-6-fluoro-3,4-dihydro-2H-chromen-2-yl]methyl 4-methylbenzenesulfonate

C23H19Cl2FO4S — CID 87701528

IUPAC[8-(2,6-dichlorophenyl)-6-fluoro-3,4-dihydro-2H-chromen-2-yl]methyl 4-methylbenzenesulfonate
SMILESCc1ccc(S(=O)(=O)OCC2CCc3cc(F)cc(-c4c(Cl)cccc4Cl)c3O2)cc1
InChIInChI=1S/C23H19Cl2FO4S/c1-14-5-9-18(10-6-14)31(27,28)29-13-17-8-7-15-11-16(26)12-19(23(15)30-17)22-20(24)3-2-4-21(22)25/h2-6,9-12,17H,7-8,13H2,1H3
InChIKeyIPMZDPVCAPMGAU-UHFFFAOYSA-N
MW481.37 g/mol
LogP6.21
Rot. Bonds5

About [8-(2,6-dichlorophenyl)-6-fluoro-3,4-dihydro-2H-chromen-2-yl]methyl 4-methylbenzenesulfonate

[8-(2,6-dichlorophenyl)-6-fluoro-3,4-dihydro-2H-chromen-2-yl]methyl 4-methylbenzenesulfonate (PubChem CID 87701528) has the molecular formula C23H19Cl2FO4S and a molecular weight of 481.37 g/mol. Its IUPAC name is [8-(2,6-dichlorophenyl)-6-fluoro-3,4-dihydro-2H-chromen-2-yl]methyl 4-methylbenzenesulfonate.

Molecular Properties

Compound Name[8-(2,6-dichlorophenyl)-6-fluoro-3,4-dihydro-2H-chromen-2-yl]methyl 4-methylbenzenesulfonate
PubChem CID87701528
Molecular FormulaC23H19Cl2FO4S
Molecular Weight481.37 g/mol
Exact Mass480.04
IUPAC Name[8-(2,6-dichlorophenyl)-6-fluoro-3,4-dihydro-2H-chromen-2-yl]methyl 4-methylbenzenesulfonate
SMILESCc1ccc(S(=O)(=O)OCC2CCc3cc(F)cc(-c4c(Cl)cccc4Cl)c3O2)cc1
InChIInChI=1S/C23H19Cl2FO4S/c1-14-5-9-18(10-6-14)31(27,28)29-13-17-8-7-15-11-16(26)12-19(23(15)30-17)22-20(24)3-2-4-21(22)25/h2-6,9-12,17H,7-8,13H2,1H3
InChIKeyIPMZDPVCAPMGAU-UHFFFAOYSA-N
XLogP6.21
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500481.37
LogP ≤ 56.21
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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Frequently Asked Questions

What is the IUPAC name of [8-(2,6-dichlorophenyl)-6-fluoro-3,4-dihydro-2H-chromen-2-yl]methyl 4-methylbenzenesulfonate?
The IUPAC name of [8-(2,6-dichlorophenyl)-6-fluoro-3,4-dihydro-2H-chromen-2-yl]methyl 4-methylbenzenesulfonate (CID 87701528) is [8-(2,6-dichlorophenyl)-6-fluoro-3,4-dihydro-2H-chromen-2-yl]methyl 4-methylbenzenesulfonate.
What is the SMILES notation for [8-(2,6-dichlorophenyl)-6-fluoro-3,4-dihydro-2H-chromen-2-yl]methyl 4-methylbenzenesulfonate?
The canonical SMILES for [8-(2,6-dichlorophenyl)-6-fluoro-3,4-dihydro-2H-chromen-2-yl]methyl 4-methylbenzenesulfonate is Cc1ccc(S(=O)(=O)OCC2CCc3cc(F)cc(-c4c(Cl)cccc4Cl)c3O2)cc1.
What is the InChIKey of [8-(2,6-dichlorophenyl)-6-fluoro-3,4-dihydro-2H-chromen-2-yl]methyl 4-methylbenzenesulfonate?
The InChIKey is IPMZDPVCAPMGAU-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H19Cl2FO4S/c1-14-5-9-18(10-6-14)31(27,28)29-13-17-8-7-15-11-16(26)12-19(23(15)30-17)22-20(24)3-2-4-21(22)25/h2-6,9-12,17H,7-8,13H2,1H3.
What are the key properties of [8-(2,6-dichlorophenyl)-6-fluoro-3,4-dihydro-2H-chromen-2-yl]methyl 4-methylbenzenesulfonate?
[8-(2,6-dichlorophenyl)-6-fluoro-3,4-dihydro-2H-chromen-2-yl]methyl 4-methylbenzenesulfonate has a molecular weight of 481.37 g/mol, XLogP of 6.21, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [8-(2,6-dichlorophenyl)-6-fluoro-3,4-dihydro-2H-chromen-2-yl]methyl 4-methylbenzenesulfonate is sourced from PubChem (CID 87701528), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).