3-[2-(4-methoxy-3-methylphenyl)-2-oxoethoxy]sulfonylpropyl 2-methylprop-2-enoate

C17H22O7S — CID 170058324

IUPAC3-[2-(4-methoxy-3-methylphenyl)-2-oxoethoxy]sulfonylpropyl 2-methylprop-2-enoate
SMILESC=C(C)C(=O)OCCCS(=O)(=O)OCC(=O)c1ccc(OC)c(C)c1
InChIInChI=1S/C17H22O7S/c1-12(2)17(19)23-8-5-9-25(20,21)24-11-15(18)14-6-7-16(22-4)13(3)10-14/h6-7,10H,1,5,8-9,11H2,2-4H3
InChIKeyMNCRFTALDQQPDX-UHFFFAOYSA-N
MW370.42 g/mol
LogP2.04
Rot. Bonds10

About 3-[2-(4-methoxy-3-methylphenyl)-2-oxoethoxy]sulfonylpropyl 2-methylprop-2-enoate

3-[2-(4-methoxy-3-methylphenyl)-2-oxoethoxy]sulfonylpropyl 2-methylprop-2-enoate (PubChem CID 170058324) has the molecular formula C17H22O7S and a molecular weight of 370.42 g/mol. Its IUPAC name is 3-[2-(4-methoxy-3-methylphenyl)-2-oxoethoxy]sulfonylpropyl 2-methylprop-2-enoate.

Molecular Properties

Compound Name3-[2-(4-methoxy-3-methylphenyl)-2-oxoethoxy]sulfonylpropyl 2-methylprop-2-enoate
PubChem CID170058324
Molecular FormulaC17H22O7S
Molecular Weight370.42 g/mol
Exact Mass370.11
IUPAC Name3-[2-(4-methoxy-3-methylphenyl)-2-oxoethoxy]sulfonylpropyl 2-methylprop-2-enoate
SMILESC=C(C)C(=O)OCCCS(=O)(=O)OCC(=O)c1ccc(OC)c(C)c1
InChIInChI=1S/C17H22O7S/c1-12(2)17(19)23-8-5-9-25(20,21)24-11-15(18)14-6-7-16(22-4)13(3)10-14/h6-7,10H,1,5,8-9,11H2,2-4H3
InChIKeyMNCRFTALDQQPDX-UHFFFAOYSA-N
XLogP2.04
TPSA95.97 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500370.42
LogP ≤ 52.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

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Related Compounds

3-[4-(4-methoxy-3-methylphenoxy)phenoxy]propyl 2-methylprop-2-enoate
CID 154932481
3-[3-(2-methylprop-2-enoyloxysulfonyl)propoxysulfonyl]propyl 2-methylprop-2-enoate
CID 174759874
butyl 4-(4-methoxy-3-methylphenyl)-4-oxobutanoate
CID 62131722
6-(2-methoxyphenoxy)hexyl 2-methylprop-2-enoate
CID 90308739
4-methoxy-1-(4-methoxy-3-methylphenyl)-4-methylpentan-1-one
CID 103035398
2-bromo-1-(4-methoxy-3-methylphenyl)ethanone
CID 13440066
1,1,1,3,3-pentafluorobutan-2-yl 3-methyl-4-[4-(2-methylprop-2-enoyloxy)butoxy]benzoate
CID 170402377
dodecyl 4-methoxy-3-methylbenzoate
CID 54385488
2-(dimethylamino)-1-(4-methoxy-3-methylphenyl)ethanone
CID 82077457
6-[4-[3-(2-adamantylmethoxy)-3-oxoprop-1-en-2-yl]-2-methoxyphenoxy]hexyl 2-methylprop-2-enoate
CID 67984410
4-(3-ethylsulfonylpropoxy)-3-methoxybenzoic acid
CID 65093653
11-bromo-1-(4-methoxy-3-methylphenyl)undecan-1-one
CID 102469746

Frequently Asked Questions

What is the IUPAC name of 3-[2-(4-methoxy-3-methylphenyl)-2-oxoethoxy]sulfonylpropyl 2-methylprop-2-enoate?
The IUPAC name of 3-[2-(4-methoxy-3-methylphenyl)-2-oxoethoxy]sulfonylpropyl 2-methylprop-2-enoate (CID 170058324) is 3-[2-(4-methoxy-3-methylphenyl)-2-oxoethoxy]sulfonylpropyl 2-methylprop-2-enoate.
What is the SMILES notation for 3-[2-(4-methoxy-3-methylphenyl)-2-oxoethoxy]sulfonylpropyl 2-methylprop-2-enoate?
The canonical SMILES for 3-[2-(4-methoxy-3-methylphenyl)-2-oxoethoxy]sulfonylpropyl 2-methylprop-2-enoate is C=C(C)C(=O)OCCCS(=O)(=O)OCC(=O)c1ccc(OC)c(C)c1.
What is the InChIKey of 3-[2-(4-methoxy-3-methylphenyl)-2-oxoethoxy]sulfonylpropyl 2-methylprop-2-enoate?
The InChIKey is MNCRFTALDQQPDX-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H22O7S/c1-12(2)17(19)23-8-5-9-25(20,21)24-11-15(18)14-6-7-16(22-4)13(3)10-14/h6-7,10H,1,5,8-9,11H2,2-4H3.
What are the key properties of 3-[2-(4-methoxy-3-methylphenyl)-2-oxoethoxy]sulfonylpropyl 2-methylprop-2-enoate?
3-[2-(4-methoxy-3-methylphenyl)-2-oxoethoxy]sulfonylpropyl 2-methylprop-2-enoate has a molecular weight of 370.42 g/mol, XLogP of 2.04, 10 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-(4-methoxy-3-methylphenyl)-2-oxoethoxy]sulfonylpropyl 2-methylprop-2-enoate is sourced from PubChem (CID 170058324), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).