methyl 3-(1-methoxypropan-2-yloxy)-5-(3-methylsulfonylphenoxy)benzoate

C19H22O7S — CID 122417383

IUPACmethyl 3-(1-methoxypropan-2-yloxy)-5-(3-methylsulfonylphenoxy)benzoate
SMILESCOCC(C)Oc1cc(Oc2cccc(S(C)(=O)=O)c2)cc(C(=O)OC)c1
InChIInChI=1S/C19H22O7S/c1-13(12-23-2)25-16-8-14(19(20)24-3)9-17(10-16)26-15-6-5-7-18(11-15)27(4,21)22/h5-11,13H,12H2,1-4H3
InChIKeyOKYWJCHQQGASOZ-UHFFFAOYSA-N
MW394.45 g/mol
LogP3.08
Rot. Bonds8

About methyl 3-(1-methoxypropan-2-yloxy)-5-(3-methylsulfonylphenoxy)benzoate

methyl 3-(1-methoxypropan-2-yloxy)-5-(3-methylsulfonylphenoxy)benzoate (PubChem CID 122417383) has the molecular formula C19H22O7S and a molecular weight of 394.45 g/mol. Its IUPAC name is methyl 3-(1-methoxypropan-2-yloxy)-5-(3-methylsulfonylphenoxy)benzoate.

Molecular Properties

Compound Namemethyl 3-(1-methoxypropan-2-yloxy)-5-(3-methylsulfonylphenoxy)benzoate
PubChem CID122417383
Molecular FormulaC19H22O7S
Molecular Weight394.45 g/mol
Exact Mass394.11
IUPAC Namemethyl 3-(1-methoxypropan-2-yloxy)-5-(3-methylsulfonylphenoxy)benzoate
SMILESCOCC(C)Oc1cc(Oc2cccc(S(C)(=O)=O)c2)cc(C(=O)OC)c1
InChIInChI=1S/C19H22O7S/c1-13(12-23-2)25-16-8-14(19(20)24-3)9-17(10-16)26-15-6-5-7-18(11-15)27(4,21)22/h5-11,13H,12H2,1-4H3
InChIKeyOKYWJCHQQGASOZ-UHFFFAOYSA-N
XLogP3.08
TPSA88.13 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.45
LogP ≤ 53.08
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

methyl 3-[(2S)-1-methoxypropan-2-yl]oxy-5-phenoxybenzoate
CID 58265939
methyl 3-[(2S)-butan-2-yl]oxy-5-(4-methylsulfonylphenoxy)benzoate
CID 58133645
[3-[[2-[[3-[(2S)-1-methoxypropan-2-yl]oxy-5-(4-methylsulfonylphenoxy)benzoyl]amino]-1,3-thiazol-5-yl]oxy]phenyl] 3-[(2S)-1-methoxypropan-2-yl]oxy-5-(4-methylsulfonylphenoxy)benzoate
CID 59404938
methyl 3-(4-methylsulfonylphenoxy)-5-propan-2-yloxybenzoate
CID 59649315
3-[(2S)-1-methoxypropan-2-yl]oxy-5-(3-methylphenoxy)benzamide
CID 141115227
3-[(2S)-1-methoxypropan-2-yl]oxy-5-(4-methylsulfonylphenoxy)aniline
CID 59627783
methyl 3-[(2S)-1-methoxypropan-2-yl]oxy-5-phenylmethoxybenzoate;sulfane
CID 161286829
3-(1-methoxypropan-2-yloxy)-5-(4-methylsulfonylphenoxy)-N-(5-methyl-1,3,4-thiadiazol-2-yl)benzamide
CID 71021564
methyl 3-[[2-[[3-[(2S)-1-hydroxypropan-2-yl]oxy-5-(4-methylsulfonylphenoxy)benzoyl]amino]-1,3-thiazol-5-yl]oxy]benzoate
CID 59404920
[3-[[2-[[3-[(2S)-1-methoxypropan-2-yl]oxy-5-(4-methylsulfonylphenoxy)benzoyl]amino]-1,3-thiazol-5-yl]oxy]phenyl] N-methylcarbamate
CID 59404935
N-(3-methoxypropyl)-2-(3-methylsulfonylphenoxy)propan-1-amine
CID 62582683
1-[3-[(2S)-1-[tert-butyl(dimethyl)silyl]oxypropan-2-yl]oxy-5-(4-methylsulfonylphenoxy)phenyl]ethanone;methyl 3-hydroxy-5-(4-methylsulfonylphenoxy)benzoate
CID 160639530

Frequently Asked Questions

What is the IUPAC name of methyl 3-(1-methoxypropan-2-yloxy)-5-(3-methylsulfonylphenoxy)benzoate?
The IUPAC name of methyl 3-(1-methoxypropan-2-yloxy)-5-(3-methylsulfonylphenoxy)benzoate (CID 122417383) is methyl 3-(1-methoxypropan-2-yloxy)-5-(3-methylsulfonylphenoxy)benzoate.
What is the SMILES notation for methyl 3-(1-methoxypropan-2-yloxy)-5-(3-methylsulfonylphenoxy)benzoate?
The canonical SMILES for methyl 3-(1-methoxypropan-2-yloxy)-5-(3-methylsulfonylphenoxy)benzoate is COCC(C)Oc1cc(Oc2cccc(S(C)(=O)=O)c2)cc(C(=O)OC)c1.
What is the InChIKey of methyl 3-(1-methoxypropan-2-yloxy)-5-(3-methylsulfonylphenoxy)benzoate?
The InChIKey is OKYWJCHQQGASOZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H22O7S/c1-13(12-23-2)25-16-8-14(19(20)24-3)9-17(10-16)26-15-6-5-7-18(11-15)27(4,21)22/h5-11,13H,12H2,1-4H3.
What are the key properties of methyl 3-(1-methoxypropan-2-yloxy)-5-(3-methylsulfonylphenoxy)benzoate?
methyl 3-(1-methoxypropan-2-yloxy)-5-(3-methylsulfonylphenoxy)benzoate has a molecular weight of 394.45 g/mol, XLogP of 3.08, 8 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-(1-methoxypropan-2-yloxy)-5-(3-methylsulfonylphenoxy)benzoate is sourced from PubChem (CID 122417383), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).