ethyl 2-(benzenesulfonylmethyl)-5-methyl-3-propan-2-yl-2,3-dihydrofuran-4-carboxylate

C18H24O5S — CID 15324773

IUPACethyl 2-(benzenesulfonylmethyl)-5-methyl-3-propan-2-yl-2,3-dihydrofuran-4-carboxylate
SMILESCCOC(=O)C1=C(C)OC(CS(=O)(=O)c2ccccc2)C1C(C)C
InChIInChI=1S/C18H24O5S/c1-5-22-18(19)17-13(4)23-15(16(17)12(2)3)11-24(20,21)14-9-7-6-8-10-14/h6-10,12,15-16H,5,11H2,1-4H3
InChIKeyHKJSOEAJGWFTDU-UHFFFAOYSA-N
MW352.45 g/mol
LogP2.97
Rot. Bonds6

About ethyl 2-(benzenesulfonylmethyl)-5-methyl-3-propan-2-yl-2,3-dihydrofuran-4-carboxylate

ethyl 2-(benzenesulfonylmethyl)-5-methyl-3-propan-2-yl-2,3-dihydrofuran-4-carboxylate (PubChem CID 15324773) has the molecular formula C18H24O5S and a molecular weight of 352.45 g/mol. Its IUPAC name is ethyl 2-(benzenesulfonylmethyl)-5-methyl-3-propan-2-yl-2,3-dihydrofuran-4-carboxylate.

Molecular Properties

Compound Nameethyl 2-(benzenesulfonylmethyl)-5-methyl-3-propan-2-yl-2,3-dihydrofuran-4-carboxylate
PubChem CID15324773
Molecular FormulaC18H24O5S
Molecular Weight352.45 g/mol
Exact Mass352.13
IUPAC Nameethyl 2-(benzenesulfonylmethyl)-5-methyl-3-propan-2-yl-2,3-dihydrofuran-4-carboxylate
SMILESCCOC(=O)C1=C(C)OC(CS(=O)(=O)c2ccccc2)C1C(C)C
InChIInChI=1S/C18H24O5S/c1-5-22-18(19)17-13(4)23-15(16(17)12(2)3)11-24(20,21)14-9-7-6-8-10-14/h6-10,12,15-16H,5,11H2,1-4H3
InChIKeyHKJSOEAJGWFTDU-UHFFFAOYSA-N
XLogP2.97
TPSA69.67 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.45
LogP ≤ 52.97
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-(benzenesulfonylmethyl)-5-methyl-3-propan-2-yl-2,3-dihydrofuran-4-carboxylate?
The IUPAC name of ethyl 2-(benzenesulfonylmethyl)-5-methyl-3-propan-2-yl-2,3-dihydrofuran-4-carboxylate (CID 15324773) is ethyl 2-(benzenesulfonylmethyl)-5-methyl-3-propan-2-yl-2,3-dihydrofuran-4-carboxylate.
What is the SMILES notation for ethyl 2-(benzenesulfonylmethyl)-5-methyl-3-propan-2-yl-2,3-dihydrofuran-4-carboxylate?
The canonical SMILES for ethyl 2-(benzenesulfonylmethyl)-5-methyl-3-propan-2-yl-2,3-dihydrofuran-4-carboxylate is CCOC(=O)C1=C(C)OC(CS(=O)(=O)c2ccccc2)C1C(C)C.
What is the InChIKey of ethyl 2-(benzenesulfonylmethyl)-5-methyl-3-propan-2-yl-2,3-dihydrofuran-4-carboxylate?
The InChIKey is HKJSOEAJGWFTDU-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H24O5S/c1-5-22-18(19)17-13(4)23-15(16(17)12(2)3)11-24(20,21)14-9-7-6-8-10-14/h6-10,12,15-16H,5,11H2,1-4H3.
What are the key properties of ethyl 2-(benzenesulfonylmethyl)-5-methyl-3-propan-2-yl-2,3-dihydrofuran-4-carboxylate?
ethyl 2-(benzenesulfonylmethyl)-5-methyl-3-propan-2-yl-2,3-dihydrofuran-4-carboxylate has a molecular weight of 352.45 g/mol, XLogP of 2.97, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-(benzenesulfonylmethyl)-5-methyl-3-propan-2-yl-2,3-dihydrofuran-4-carboxylate is sourced from PubChem (CID 15324773), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).