6-(2-oxochromen-4-yl)sulfonylhexyl prop-2-enoate

C18H20O6S — CID 167114767

IUPAC6-(2-oxochromen-4-yl)sulfonylhexyl prop-2-enoate
SMILESC=CC(=O)OCCCCCCS(=O)(=O)c1cc(=O)oc2ccccc12
InChIInChI=1S/C18H20O6S/c1-2-17(19)23-11-7-3-4-8-12-25(21,22)16-13-18(20)24-15-10-6-5-9-14(15)16/h2,5-6,9-10,13H,1,3-4,7-8,11-12H2
InChIKeyGLQXUHJRJZEAHK-UHFFFAOYSA-N
MW364.42 g/mol
LogP2.86
Rot. Bonds9

About 6-(2-oxochromen-4-yl)sulfonylhexyl prop-2-enoate

6-(2-oxochromen-4-yl)sulfonylhexyl prop-2-enoate (PubChem CID 167114767) has the molecular formula C18H20O6S and a molecular weight of 364.42 g/mol. Its IUPAC name is 6-(2-oxochromen-4-yl)sulfonylhexyl prop-2-enoate.

Molecular Properties

Compound Name6-(2-oxochromen-4-yl)sulfonylhexyl prop-2-enoate
PubChem CID167114767
Molecular FormulaC18H20O6S
Molecular Weight364.42 g/mol
Exact Mass364.10
IUPAC Name6-(2-oxochromen-4-yl)sulfonylhexyl prop-2-enoate
SMILESC=CC(=O)OCCCCCCS(=O)(=O)c1cc(=O)oc2ccccc12
InChIInChI=1S/C18H20O6S/c1-2-17(19)23-11-7-3-4-8-12-25(21,22)16-13-18(20)24-15-10-6-5-9-14(15)16/h2,5-6,9-10,13H,1,3-4,7-8,11-12H2
InChIKeyGLQXUHJRJZEAHK-UHFFFAOYSA-N
XLogP2.86
TPSA90.65 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500364.42
LogP ≤ 52.86
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

4-(4-hydroxyphenyl)sulfonylbutyl prop-2-enoate
CID 19745504
5-prop-2-enoyloxypentane-1-sulfonic acid
CID 87566091
bis(25-prop-2-enoyloxypentacosyl) benzene-1,2-dicarboxylate
CID 101299992
bis(37-prop-2-enoyloxyheptatriacontyl) benzene-1,2-dicarboxylate
CID 101300004
4-prop-2-enylchromen-2-one
CID 87576645
3-(4-methyl-2-oxochromen-7-yl)oxypropyl prop-2-enoate
CID 166523791
4-prop-2-enoyloxybutyl prop-2-enoate;6-prop-2-enoyloxyhexyl prop-2-enoate
CID 158256375
8-prop-2-enoyloxyoctyl prop-2-enoate
CID 12934232
sodium 2-(6-prop-2-enoyloxyhexoxy)benzenesulfonate
CID 159239707
3-[2-oxo-4-(prop-2-enoyloxymethyl)chromen-7-yl]oxypropyl prop-2-enoate
CID 118521700
4-prop-2-enoyloxybutane-1-sulfonic acid
CID 19833800
dibenzofuran-3-ylmethyl prop-2-enoate
CID 90268477

Frequently Asked Questions

What is the IUPAC name of 6-(2-oxochromen-4-yl)sulfonylhexyl prop-2-enoate?
The IUPAC name of 6-(2-oxochromen-4-yl)sulfonylhexyl prop-2-enoate (CID 167114767) is 6-(2-oxochromen-4-yl)sulfonylhexyl prop-2-enoate.
What is the SMILES notation for 6-(2-oxochromen-4-yl)sulfonylhexyl prop-2-enoate?
The canonical SMILES for 6-(2-oxochromen-4-yl)sulfonylhexyl prop-2-enoate is C=CC(=O)OCCCCCCS(=O)(=O)c1cc(=O)oc2ccccc12.
What is the InChIKey of 6-(2-oxochromen-4-yl)sulfonylhexyl prop-2-enoate?
The InChIKey is GLQXUHJRJZEAHK-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20O6S/c1-2-17(19)23-11-7-3-4-8-12-25(21,22)16-13-18(20)24-15-10-6-5-9-14(15)16/h2,5-6,9-10,13H,1,3-4,7-8,11-12H2.
What are the key properties of 6-(2-oxochromen-4-yl)sulfonylhexyl prop-2-enoate?
6-(2-oxochromen-4-yl)sulfonylhexyl prop-2-enoate has a molecular weight of 364.42 g/mol, XLogP of 2.86, 9 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(2-oxochromen-4-yl)sulfonylhexyl prop-2-enoate is sourced from PubChem (CID 167114767), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).