ethyl 1-(4-methylphenyl)sulfonyl-5-propoxy-5,6-dihydro-1H-indene-2-carboxylate

C22H26O5S — CID 163908584

IUPACethyl 1-(4-methylphenyl)sulfonyl-5-propoxy-5,6-dihydro-1H-indene-2-carboxylate
SMILESCCCOC1C=C2C=C(C(=O)OCC)C(S(=O)(=O)c3ccc(C)cc3)C2=CC1
InChIInChI=1S/C22H26O5S/c1-4-12-27-17-8-11-19-16(13-17)14-20(22(23)26-5-2)21(19)28(24,25)18-9-6-15(3)7-10-18/h6-7,9-11,13-14,17,21H,4-5,8,12H2,1-3H3
InChIKeyQQDDCQDRLRLBGM-UHFFFAOYSA-N
MW402.51 g/mol
LogP3.69
Rot. Bonds7

About ethyl 1-(4-methylphenyl)sulfonyl-5-propoxy-5,6-dihydro-1H-indene-2-carboxylate

ethyl 1-(4-methylphenyl)sulfonyl-5-propoxy-5,6-dihydro-1H-indene-2-carboxylate (PubChem CID 163908584) has the molecular formula C22H26O5S and a molecular weight of 402.51 g/mol. Its IUPAC name is ethyl 1-(4-methylphenyl)sulfonyl-5-propoxy-5,6-dihydro-1H-indene-2-carboxylate.

Molecular Properties

Compound Nameethyl 1-(4-methylphenyl)sulfonyl-5-propoxy-5,6-dihydro-1H-indene-2-carboxylate
PubChem CID163908584
Molecular FormulaC22H26O5S
Molecular Weight402.51 g/mol
Exact Mass402.15
IUPAC Nameethyl 1-(4-methylphenyl)sulfonyl-5-propoxy-5,6-dihydro-1H-indene-2-carboxylate
SMILESCCCOC1C=C2C=C(C(=O)OCC)C(S(=O)(=O)c3ccc(C)cc3)C2=CC1
InChIInChI=1S/C22H26O5S/c1-4-12-27-17-8-11-19-16(13-17)14-20(22(23)26-5-2)21(19)28(24,25)18-9-6-15(3)7-10-18/h6-7,9-11,13-14,17,21H,4-5,8,12H2,1-3H3
InChIKeyQQDDCQDRLRLBGM-UHFFFAOYSA-N
XLogP3.69
TPSA69.67 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.51
LogP ≤ 53.69
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of ethyl 1-(4-methylphenyl)sulfonyl-5-propoxy-5,6-dihydro-1H-indene-2-carboxylate?
The IUPAC name of ethyl 1-(4-methylphenyl)sulfonyl-5-propoxy-5,6-dihydro-1H-indene-2-carboxylate (CID 163908584) is ethyl 1-(4-methylphenyl)sulfonyl-5-propoxy-5,6-dihydro-1H-indene-2-carboxylate.
What is the SMILES notation for ethyl 1-(4-methylphenyl)sulfonyl-5-propoxy-5,6-dihydro-1H-indene-2-carboxylate?
The canonical SMILES for ethyl 1-(4-methylphenyl)sulfonyl-5-propoxy-5,6-dihydro-1H-indene-2-carboxylate is CCCOC1C=C2C=C(C(=O)OCC)C(S(=O)(=O)c3ccc(C)cc3)C2=CC1.
What is the InChIKey of ethyl 1-(4-methylphenyl)sulfonyl-5-propoxy-5,6-dihydro-1H-indene-2-carboxylate?
The InChIKey is QQDDCQDRLRLBGM-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H26O5S/c1-4-12-27-17-8-11-19-16(13-17)14-20(22(23)26-5-2)21(19)28(24,25)18-9-6-15(3)7-10-18/h6-7,9-11,13-14,17,21H,4-5,8,12H2,1-3H3.
What are the key properties of ethyl 1-(4-methylphenyl)sulfonyl-5-propoxy-5,6-dihydro-1H-indene-2-carboxylate?
ethyl 1-(4-methylphenyl)sulfonyl-5-propoxy-5,6-dihydro-1H-indene-2-carboxylate has a molecular weight of 402.51 g/mol, XLogP of 3.69, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 1-(4-methylphenyl)sulfonyl-5-propoxy-5,6-dihydro-1H-indene-2-carboxylate is sourced from PubChem (CID 163908584), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).