tert-butyl (Z)-2-(2-methoxyethoxymethyl)-3-(4-methylphenyl)sulfonylprop-2-enoate

C18H26O6S — CID 67727214

IUPACtert-butyl (Z)-2-(2-methoxyethoxymethyl)-3-(4-methylphenyl)sulfonylprop-2-enoate
SMILESCOCCOC/C(=C/S(=O)(=O)c1ccc(C)cc1)C(=O)OC(C)(C)C
InChIInChI=1S/C18H26O6S/c1-14-6-8-16(9-7-14)25(20,21)13-15(12-23-11-10-22-5)17(19)24-18(2,3)4/h6-9,13H,10-12H2,1-5H3/b15-13-
InChIKeyAKYZQSXNSDGHJW-SQFISAMPSA-N
MW370.47 g/mol
LogP2.66
Rot. Bonds8

About tert-butyl (Z)-2-(2-methoxyethoxymethyl)-3-(4-methylphenyl)sulfonylprop-2-enoate

tert-butyl (Z)-2-(2-methoxyethoxymethyl)-3-(4-methylphenyl)sulfonylprop-2-enoate (PubChem CID 67727214) has the molecular formula C18H26O6S and a molecular weight of 370.47 g/mol. Its IUPAC name is tert-butyl (Z)-2-(2-methoxyethoxymethyl)-3-(4-methylphenyl)sulfonylprop-2-enoate.

Molecular Properties

Compound Nametert-butyl (Z)-2-(2-methoxyethoxymethyl)-3-(4-methylphenyl)sulfonylprop-2-enoate
PubChem CID67727214
Molecular FormulaC18H26O6S
Molecular Weight370.47 g/mol
Exact Mass370.15
IUPAC Nametert-butyl (Z)-2-(2-methoxyethoxymethyl)-3-(4-methylphenyl)sulfonylprop-2-enoate
SMILESCOCCOC/C(=C/S(=O)(=O)c1ccc(C)cc1)C(=O)OC(C)(C)C
InChIInChI=1S/C18H26O6S/c1-14-6-8-16(9-7-14)25(20,21)13-15(12-23-11-10-22-5)17(19)24-18(2,3)4/h6-9,13H,10-12H2,1-5H3/b15-13-
InChIKeyAKYZQSXNSDGHJW-SQFISAMPSA-N
XLogP2.66
TPSA78.90 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500370.47
LogP ≤ 52.66
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

3-(4-bromophenyl)sulfonyl-2-(2-methoxyethoxymethyl)prop-2-enoic acid
CID 67726975
(Z)-3-(benzenesulfonyl)-2-(2-methoxyethoxymethyl)prop-2-enoic acid
CID 67726952
tert-butyl 2-[3-[3-(4-methylphenyl)sulfonyloxypropoxy]propoxy]acetate
CID 126619968
tert-butyl 2-[2-[2-[2-[(4-methylphenyl)-oxo-(oxomethylidene)-λ6-sulfanyl]oxyethoxy]ethoxy]ethoxy]acetate
CID 123207456
2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethyl 4-methylbenzenesulfonate
CID 123132120
tert-butyl 2-[2-[1-[2-(4-methylphenyl)sulfonyloxyethyl]cyclopropyl]ethoxy]acetate
CID 166525082
tert-butyl 2-(4-methylphenyl)sulfonyloxyacetate
CID 11266149
tert-butyl (4-methylphenyl)sulfonylformate
CID 175694801
tert-butyl 3-[4-(4-methylphenyl)sulfonyloxybutoxy]propanoate
CID 166524692
2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethyl 4-methylbenzenesulfonate
CID 146225806
tert-butyl 2-[7-(4-methylphenyl)hept-6-enoxy]acetate
CID 139655818
2-(2-methoxyethoxy)ethyl 4-methylbenzenesulfonate;molecular nitrogen
CID 171517527

Frequently Asked Questions

What is the IUPAC name of tert-butyl (Z)-2-(2-methoxyethoxymethyl)-3-(4-methylphenyl)sulfonylprop-2-enoate?
The IUPAC name of tert-butyl (Z)-2-(2-methoxyethoxymethyl)-3-(4-methylphenyl)sulfonylprop-2-enoate (CID 67727214) is tert-butyl (Z)-2-(2-methoxyethoxymethyl)-3-(4-methylphenyl)sulfonylprop-2-enoate.
What is the SMILES notation for tert-butyl (Z)-2-(2-methoxyethoxymethyl)-3-(4-methylphenyl)sulfonylprop-2-enoate?
The canonical SMILES for tert-butyl (Z)-2-(2-methoxyethoxymethyl)-3-(4-methylphenyl)sulfonylprop-2-enoate is COCCOC/C(=C/S(=O)(=O)c1ccc(C)cc1)C(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl (Z)-2-(2-methoxyethoxymethyl)-3-(4-methylphenyl)sulfonylprop-2-enoate?
The InChIKey is AKYZQSXNSDGHJW-SQFISAMPSA-N. The full InChI is InChI=1S/C18H26O6S/c1-14-6-8-16(9-7-14)25(20,21)13-15(12-23-11-10-22-5)17(19)24-18(2,3)4/h6-9,13H,10-12H2,1-5H3/b15-13-.
What are the key properties of tert-butyl (Z)-2-(2-methoxyethoxymethyl)-3-(4-methylphenyl)sulfonylprop-2-enoate?
tert-butyl (Z)-2-(2-methoxyethoxymethyl)-3-(4-methylphenyl)sulfonylprop-2-enoate has a molecular weight of 370.47 g/mol, XLogP of 2.66, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (Z)-2-(2-methoxyethoxymethyl)-3-(4-methylphenyl)sulfonylprop-2-enoate is sourced from PubChem (CID 67727214), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).