methyl 3-(3,4-dihydro-1H-isochromen-1-ylmethylsulfonyl)-2-methylpropanoate

C15H20O5S — CID 66112919

IUPACmethyl 3-(3,4-dihydro-1H-isochromen-1-ylmethylsulfonyl)-2-methylpropanoate
SMILESCOC(=O)C(C)CS(=O)(=O)CC1OCCc2ccccc21
InChIInChI=1S/C15H20O5S/c1-11(15(16)19-2)9-21(17,18)10-14-13-6-4-3-5-12(13)7-8-20-14/h3-6,11,14H,7-10H2,1-2H3
InChIKeyUPXGCUYJUBXGPM-UHFFFAOYSA-N
MW312.39 g/mol
LogP1.52
Rot. Bonds5

About methyl 3-(3,4-dihydro-1H-isochromen-1-ylmethylsulfonyl)-2-methylpropanoate

methyl 3-(3,4-dihydro-1H-isochromen-1-ylmethylsulfonyl)-2-methylpropanoate (PubChem CID 66112919) has the molecular formula C15H20O5S and a molecular weight of 312.39 g/mol. Its IUPAC name is methyl 3-(3,4-dihydro-1H-isochromen-1-ylmethylsulfonyl)-2-methylpropanoate.

Molecular Properties

Compound Namemethyl 3-(3,4-dihydro-1H-isochromen-1-ylmethylsulfonyl)-2-methylpropanoate
PubChem CID66112919
Molecular FormulaC15H20O5S
Molecular Weight312.39 g/mol
Exact Mass312.10
IUPAC Namemethyl 3-(3,4-dihydro-1H-isochromen-1-ylmethylsulfonyl)-2-methylpropanoate
SMILESCOC(=O)C(C)CS(=O)(=O)CC1OCCc2ccccc21
InChIInChI=1S/C15H20O5S/c1-11(15(16)19-2)9-21(17,18)10-14-13-6-4-3-5-12(13)7-8-20-14/h3-6,11,14H,7-10H2,1-2H3
InChIKeyUPXGCUYJUBXGPM-UHFFFAOYSA-N
XLogP1.52
TPSA69.67 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.39
LogP ≤ 51.52
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

Benzyl 2-octylsulfinylacetate
CID 479450
Benzyl 2-octylsulfonylacetate
CID 479451
Benzyl 3-[2-(4-fluorophenyl)ethylsulfonyl]propanoate
CID 155929847
(2R,4S,5R)-5-methyl-2-phenyl-1,4-oxathiane 4-oxide
CID 11481241
[1-Phenyl-3,3-bis(trifluoromethylsulfonyl)propyl] 2-methylbutanoate
CID 89707063
[2-(Benzenesulfonyl)-1-phenylprop-2-enyl] acetate
CID 10829195
(2R,4R,5S)-5-methyl-2-phenyl-1,4-oxathiane 4-oxide
CID 11298773
(2,2-Dioxo-3-phenyl-1,3-dihydro-2-benzothiophen-1-yl) acetate
CID 13539846
(1-Phenyl-2-propan-2-ylsulfanylethyl) acetate
CID 14248913
ethyl (E,4R,5R)-6-(1,3-dithian-2-yl)-4-methylsulfonyloxy-5-phenylmethoxyhex-2-enoate
CID 15700097
methyl (Z,4S,5R)-6-(1,3-dithian-2-yl)-4-methylsulfonyloxy-5-phenylmethoxyhex-2-enoate
CID 15700099
ethyl (E,2R,5R)-6-(1,3-dithian-2-yl)-2-methyl-5-phenylmethoxyhex-3-enoate
CID 15700100

Frequently Asked Questions

What is the IUPAC name of methyl 3-(3,4-dihydro-1H-isochromen-1-ylmethylsulfonyl)-2-methylpropanoate?
The IUPAC name of methyl 3-(3,4-dihydro-1H-isochromen-1-ylmethylsulfonyl)-2-methylpropanoate (CID 66112919) is methyl 3-(3,4-dihydro-1H-isochromen-1-ylmethylsulfonyl)-2-methylpropanoate.
What is the SMILES notation for methyl 3-(3,4-dihydro-1H-isochromen-1-ylmethylsulfonyl)-2-methylpropanoate?
The canonical SMILES for methyl 3-(3,4-dihydro-1H-isochromen-1-ylmethylsulfonyl)-2-methylpropanoate is COC(=O)C(C)CS(=O)(=O)CC1OCCc2ccccc21.
What is the InChIKey of methyl 3-(3,4-dihydro-1H-isochromen-1-ylmethylsulfonyl)-2-methylpropanoate?
The InChIKey is UPXGCUYJUBXGPM-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H20O5S/c1-11(15(16)19-2)9-21(17,18)10-14-13-6-4-3-5-12(13)7-8-20-14/h3-6,11,14H,7-10H2,1-2H3.
What are the key properties of methyl 3-(3,4-dihydro-1H-isochromen-1-ylmethylsulfonyl)-2-methylpropanoate?
methyl 3-(3,4-dihydro-1H-isochromen-1-ylmethylsulfonyl)-2-methylpropanoate has a molecular weight of 312.39 g/mol, XLogP of 1.52, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-(3,4-dihydro-1H-isochromen-1-ylmethylsulfonyl)-2-methylpropanoate is sourced from PubChem (CID 66112919), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).