methyl 5-[3-(4-chlorophenyl)sulfonylpropanoyloxymethyl]-2-methylfuran-3-carboxylate

C17H17ClO7S — CID 9491362

IUPACmethyl 5-[3-(4-chlorophenyl)sulfonylpropanoyloxymethyl]-2-methylfuran-3-carboxylate
SMILESCOC(=O)c1cc(COC(=O)CCS(=O)(=O)c2ccc(Cl)cc2)oc1C
InChIInChI=1S/C17H17ClO7S/c1-11-15(17(20)23-2)9-13(25-11)10-24-16(19)7-8-26(21,22)14-5-3-12(18)4-6-14/h3-6,9H,7-8,10H2,1-2H3
InChIKeyGEXZHFNFALQQFW-UHFFFAOYSA-N
MW400.84 g/mol
LogP2.94
Rot. Bonds7

About methyl 5-[3-(4-chlorophenyl)sulfonylpropanoyloxymethyl]-2-methylfuran-3-carboxylate

methyl 5-[3-(4-chlorophenyl)sulfonylpropanoyloxymethyl]-2-methylfuran-3-carboxylate (PubChem CID 9491362) has the molecular formula C17H17ClO7S and a molecular weight of 400.84 g/mol. Its IUPAC name is methyl 5-[3-(4-chlorophenyl)sulfonylpropanoyloxymethyl]-2-methylfuran-3-carboxylate.

Molecular Properties

Compound Namemethyl 5-[3-(4-chlorophenyl)sulfonylpropanoyloxymethyl]-2-methylfuran-3-carboxylate
PubChem CID9491362
Molecular FormulaC17H17ClO7S
Molecular Weight400.84 g/mol
Exact Mass400.04
IUPAC Namemethyl 5-[3-(4-chlorophenyl)sulfonylpropanoyloxymethyl]-2-methylfuran-3-carboxylate
SMILESCOC(=O)c1cc(COC(=O)CCS(=O)(=O)c2ccc(Cl)cc2)oc1C
InChIInChI=1S/C17H17ClO7S/c1-11-15(17(20)23-2)9-13(25-11)10-24-16(19)7-8-26(21,22)14-5-3-12(18)4-6-14/h3-6,9H,7-8,10H2,1-2H3
InChIKeyGEXZHFNFALQQFW-UHFFFAOYSA-N
XLogP2.94
TPSA99.88 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.84
LogP ≤ 52.94
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

methyl 5-[(4-chlorobenzoyl)oxymethyl]-2-methylfuran-3-carboxylate
CID 2481052
methyl 5-[(2-chloro-5-sulfamoylbenzoyl)oxymethyl]-2-methylfuran-3-carboxylate
CID 7993888
methyl 5-[[4-(difluoromethylsulfonyl)benzoyl]oxymethyl]-2-methylfuran-3-carboxylate
CID 7679809
methyl 5-[(2-chloro-5-nitrobenzoyl)oxymethyl]-2-methylfuran-3-carboxylate
CID 7813414
methyl 5-(chlorosulfonylmethyl)-2-methylfuran-3-carboxylate
CID 62086161
methyl 5-[[2-(4-chlorophenyl)ethylamino]methyl]-2-methylfuran-3-carboxylate
CID 43219136
methyl 2-methyl-5-[[2-(2,4,6-trimethylphenoxy)acetyl]oxymethyl]furan-3-carboxylate
CID 7997567
methyl 5-[[4-[(4-chlorophenyl)methyl]piperazin-1-yl]methyl]-2-methylfuran-3-carboxylate
CID 9389658
[2-oxo-2-(2,4,6-trimethylanilino)ethyl] 3-(4-chlorophenyl)sulfonylpropanoate
CID 2355618
methyl 5-[[(E)-3-(3,4-dichlorophenyl)prop-2-enoyl]oxymethyl]-2-methylfuran-3-carboxylate
CID 7995690
[2-(4-chloroanilino)-2-oxoethyl] 3-(4-chlorophenyl)sulfonylpropanoate
CID 17260548
[2-oxo-2-(pentan-3-ylamino)ethyl] 3-(4-chlorophenyl)sulfonylpropanoate
CID 8874156

Frequently Asked Questions

What is the IUPAC name of methyl 5-[3-(4-chlorophenyl)sulfonylpropanoyloxymethyl]-2-methylfuran-3-carboxylate?
The IUPAC name of methyl 5-[3-(4-chlorophenyl)sulfonylpropanoyloxymethyl]-2-methylfuran-3-carboxylate (CID 9491362) is methyl 5-[3-(4-chlorophenyl)sulfonylpropanoyloxymethyl]-2-methylfuran-3-carboxylate.
What is the SMILES notation for methyl 5-[3-(4-chlorophenyl)sulfonylpropanoyloxymethyl]-2-methylfuran-3-carboxylate?
The canonical SMILES for methyl 5-[3-(4-chlorophenyl)sulfonylpropanoyloxymethyl]-2-methylfuran-3-carboxylate is COC(=O)c1cc(COC(=O)CCS(=O)(=O)c2ccc(Cl)cc2)oc1C.
What is the InChIKey of methyl 5-[3-(4-chlorophenyl)sulfonylpropanoyloxymethyl]-2-methylfuran-3-carboxylate?
The InChIKey is GEXZHFNFALQQFW-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17ClO7S/c1-11-15(17(20)23-2)9-13(25-11)10-24-16(19)7-8-26(21,22)14-5-3-12(18)4-6-14/h3-6,9H,7-8,10H2,1-2H3.
What are the key properties of methyl 5-[3-(4-chlorophenyl)sulfonylpropanoyloxymethyl]-2-methylfuran-3-carboxylate?
methyl 5-[3-(4-chlorophenyl)sulfonylpropanoyloxymethyl]-2-methylfuran-3-carboxylate has a molecular weight of 400.84 g/mol, XLogP of 2.94, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-[3-(4-chlorophenyl)sulfonylpropanoyloxymethyl]-2-methylfuran-3-carboxylate is sourced from PubChem (CID 9491362), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).