methyl (E)-3-[6-fluoro-2-[(4-methylphenyl)sulfonyloxymethyl]-3,4-dihydro-2H-chromen-8-yl]prop-2-enoate

C21H21FO6S — CID 18694198

IUPACmethyl (E)-3-[6-fluoro-2-[(4-methylphenyl)sulfonyloxymethyl]-3,4-dihydro-2H-chromen-8-yl]prop-2-enoate
SMILESCOC(=O)/C=C/c1cc(F)cc2c1OC(COS(=O)(=O)c1ccc(C)cc1)CC2
InChIInChI=1S/C21H21FO6S/c1-14-3-8-19(9-4-14)29(24,25)27-13-18-7-5-15-11-17(22)12-16(21(15)28-18)6-10-20(23)26-2/h3-4,6,8-12,18H,5,7,13H2,1-2H3/b10-6+
InChIKeyNWTUZIDWMINQTE-UXBLZVDNSA-N
MW420.46 g/mol
LogP3.42
Rot. Bonds6

About methyl (E)-3-[6-fluoro-2-[(4-methylphenyl)sulfonyloxymethyl]-3,4-dihydro-2H-chromen-8-yl]prop-2-enoate

methyl (E)-3-[6-fluoro-2-[(4-methylphenyl)sulfonyloxymethyl]-3,4-dihydro-2H-chromen-8-yl]prop-2-enoate (PubChem CID 18694198) has the molecular formula C21H21FO6S and a molecular weight of 420.46 g/mol. Its IUPAC name is methyl (E)-3-[6-fluoro-2-[(4-methylphenyl)sulfonyloxymethyl]-3,4-dihydro-2H-chromen-8-yl]prop-2-enoate.

Molecular Properties

Compound Namemethyl (E)-3-[6-fluoro-2-[(4-methylphenyl)sulfonyloxymethyl]-3,4-dihydro-2H-chromen-8-yl]prop-2-enoate
PubChem CID18694198
Molecular FormulaC21H21FO6S
Molecular Weight420.46 g/mol
Exact Mass420.10
IUPAC Namemethyl (E)-3-[6-fluoro-2-[(4-methylphenyl)sulfonyloxymethyl]-3,4-dihydro-2H-chromen-8-yl]prop-2-enoate
SMILESCOC(=O)/C=C/c1cc(F)cc2c1OC(COS(=O)(=O)c1ccc(C)cc1)CC2
InChIInChI=1S/C21H21FO6S/c1-14-3-8-19(9-4-14)29(24,25)27-13-18-7-5-15-11-17(22)12-16(21(15)28-18)6-10-20(23)26-2/h3-4,6,8-12,18H,5,7,13H2,1-2H3/b10-6+
InChIKeyNWTUZIDWMINQTE-UXBLZVDNSA-N
XLogP3.42
TPSA78.90 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500420.46
LogP ≤ 53.42
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of methyl (E)-3-[6-fluoro-2-[(4-methylphenyl)sulfonyloxymethyl]-3,4-dihydro-2H-chromen-8-yl]prop-2-enoate?
The IUPAC name of methyl (E)-3-[6-fluoro-2-[(4-methylphenyl)sulfonyloxymethyl]-3,4-dihydro-2H-chromen-8-yl]prop-2-enoate (CID 18694198) is methyl (E)-3-[6-fluoro-2-[(4-methylphenyl)sulfonyloxymethyl]-3,4-dihydro-2H-chromen-8-yl]prop-2-enoate.
What is the SMILES notation for methyl (E)-3-[6-fluoro-2-[(4-methylphenyl)sulfonyloxymethyl]-3,4-dihydro-2H-chromen-8-yl]prop-2-enoate?
The canonical SMILES for methyl (E)-3-[6-fluoro-2-[(4-methylphenyl)sulfonyloxymethyl]-3,4-dihydro-2H-chromen-8-yl]prop-2-enoate is COC(=O)/C=C/c1cc(F)cc2c1OC(COS(=O)(=O)c1ccc(C)cc1)CC2.
What is the InChIKey of methyl (E)-3-[6-fluoro-2-[(4-methylphenyl)sulfonyloxymethyl]-3,4-dihydro-2H-chromen-8-yl]prop-2-enoate?
The InChIKey is NWTUZIDWMINQTE-UXBLZVDNSA-N. The full InChI is InChI=1S/C21H21FO6S/c1-14-3-8-19(9-4-14)29(24,25)27-13-18-7-5-15-11-17(22)12-16(21(15)28-18)6-10-20(23)26-2/h3-4,6,8-12,18H,5,7,13H2,1-2H3/b10-6+.
What are the key properties of methyl (E)-3-[6-fluoro-2-[(4-methylphenyl)sulfonyloxymethyl]-3,4-dihydro-2H-chromen-8-yl]prop-2-enoate?
methyl (E)-3-[6-fluoro-2-[(4-methylphenyl)sulfonyloxymethyl]-3,4-dihydro-2H-chromen-8-yl]prop-2-enoate has a molecular weight of 420.46 g/mol, XLogP of 3.42, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (E)-3-[6-fluoro-2-[(4-methylphenyl)sulfonyloxymethyl]-3,4-dihydro-2H-chromen-8-yl]prop-2-enoate is sourced from PubChem (CID 18694198), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).