[4-(2,3-diethoxy-4-prop-2-enoyloxyphenyl)sulfonyl-2,3-diethoxyphenyl] prop-2-enoate

C26H30O10S — CID 22620934

IUPAC[4-(2,3-diethoxy-4-prop-2-enoyloxyphenyl)sulfonyl-2,3-diethoxyphenyl] prop-2-enoate
SMILESC=CC(=O)Oc1ccc(S(=O)(=O)c2ccc(OC(=O)C=C)c(OCC)c2OCC)c(OCC)c1OCC
InChIInChI=1S/C26H30O10S/c1-7-21(27)35-17-13-15-19(25(33-11-5)23(17)31-9-3)37(29,30)20-16-14-18(36-22(28)8-2)24(32-10-4)26(20)34-12-6/h7-8,13-16H,1-2,9-12H2,3-6H3
InChIKeyMXHLJMGGWQSJGS-UHFFFAOYSA-N
MW534.58 g/mol
LogP4.30
Rot. Bonds14

About [4-(2,3-diethoxy-4-prop-2-enoyloxyphenyl)sulfonyl-2,3-diethoxyphenyl] prop-2-enoate

[4-(2,3-diethoxy-4-prop-2-enoyloxyphenyl)sulfonyl-2,3-diethoxyphenyl] prop-2-enoate (PubChem CID 22620934) has the molecular formula C26H30O10S and a molecular weight of 534.58 g/mol. Its IUPAC name is [4-(2,3-diethoxy-4-prop-2-enoyloxyphenyl)sulfonyl-2,3-diethoxyphenyl] prop-2-enoate.

Molecular Properties

Compound Name[4-(2,3-diethoxy-4-prop-2-enoyloxyphenyl)sulfonyl-2,3-diethoxyphenyl] prop-2-enoate
PubChem CID22620934
Molecular FormulaC26H30O10S
Molecular Weight534.58 g/mol
Exact Mass534.16
IUPAC Name[4-(2,3-diethoxy-4-prop-2-enoyloxyphenyl)sulfonyl-2,3-diethoxyphenyl] prop-2-enoate
SMILESC=CC(=O)Oc1ccc(S(=O)(=O)c2ccc(OC(=O)C=C)c(OCC)c2OCC)c(OCC)c1OCC
InChIInChI=1S/C26H30O10S/c1-7-21(27)35-17-13-15-19(25(33-11-5)23(17)31-9-3)37(29,30)20-16-14-18(36-22(28)8-2)24(32-10-4)26(20)34-12-6/h7-8,13-16H,1-2,9-12H2,3-6H3
InChIKeyMXHLJMGGWQSJGS-UHFFFAOYSA-N
XLogP4.30
TPSA123.66 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds14
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500534.58
LogP ≤ 54.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

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Related Compounds

[6-[2-(3,4-diethoxy-2-prop-2-enoyloxyphenyl)propan-2-yl]-2,3-diethoxyphenyl] prop-2-enoate
CID 67764266
(2,3-diethoxy-4-propylphenyl) prop-2-enoate;2-methylprop-2-enoic acid
CID 18935688
(2,5-diethoxyphenyl) prop-2-enoate
CID 174805229
(2,3,4-triethoxy-5-propylphenyl) prop-2-enoate
CID 150531002
(4-prop-2-enoyloxynaphthalen-1-yl) prop-2-enoate
CID 70427728
(2-ethoxy-3-nonylphenyl) prop-2-enoate
CID 18622959
[2-ethoxy-3-methyl-4-(6-oxo-1H-1,3,5-triazin-2-yl)phenyl] prop-2-enoate
CID 174820916
(2-ethoxyphenyl) prop-2-enoate;4-[2-(4-hydroxyphenyl)propan-2-yl]phenol
CID 175484421
[2-ethyl-4-[2-(3-ethyl-4-prop-2-enoyloxyphenyl)propan-2-yl]phenyl] prop-2-enoate
CID 59739200
(3-ethoxyphenyl) prop-2-enoate
CID 54380290
lithium 2,3,4-tris(11-prop-2-enoyloxyundecoxy)benzenesulfonate
CID 132514180
naphthalen-1-yl prop-2-enoate
CID 10192638

Frequently Asked Questions

What is the IUPAC name of [4-(2,3-diethoxy-4-prop-2-enoyloxyphenyl)sulfonyl-2,3-diethoxyphenyl] prop-2-enoate?
The IUPAC name of [4-(2,3-diethoxy-4-prop-2-enoyloxyphenyl)sulfonyl-2,3-diethoxyphenyl] prop-2-enoate (CID 22620934) is [4-(2,3-diethoxy-4-prop-2-enoyloxyphenyl)sulfonyl-2,3-diethoxyphenyl] prop-2-enoate.
What is the SMILES notation for [4-(2,3-diethoxy-4-prop-2-enoyloxyphenyl)sulfonyl-2,3-diethoxyphenyl] prop-2-enoate?
The canonical SMILES for [4-(2,3-diethoxy-4-prop-2-enoyloxyphenyl)sulfonyl-2,3-diethoxyphenyl] prop-2-enoate is C=CC(=O)Oc1ccc(S(=O)(=O)c2ccc(OC(=O)C=C)c(OCC)c2OCC)c(OCC)c1OCC.
What is the InChIKey of [4-(2,3-diethoxy-4-prop-2-enoyloxyphenyl)sulfonyl-2,3-diethoxyphenyl] prop-2-enoate?
The InChIKey is MXHLJMGGWQSJGS-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H30O10S/c1-7-21(27)35-17-13-15-19(25(33-11-5)23(17)31-9-3)37(29,30)20-16-14-18(36-22(28)8-2)24(32-10-4)26(20)34-12-6/h7-8,13-16H,1-2,9-12H2,3-6H3.
What are the key properties of [4-(2,3-diethoxy-4-prop-2-enoyloxyphenyl)sulfonyl-2,3-diethoxyphenyl] prop-2-enoate?
[4-(2,3-diethoxy-4-prop-2-enoyloxyphenyl)sulfonyl-2,3-diethoxyphenyl] prop-2-enoate has a molecular weight of 534.58 g/mol, XLogP of 4.30, 14 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(2,3-diethoxy-4-prop-2-enoyloxyphenyl)sulfonyl-2,3-diethoxyphenyl] prop-2-enoate is sourced from PubChem (CID 22620934), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).