6-(2-oxochromen-4-yl)sulfinylhexyl propanoate

C18H22O5S — CID 164525137

IUPAC6-(2-oxochromen-4-yl)sulfinylhexyl propanoate
SMILESCCC(=O)OCCCCCCS(=O)c1cc(=O)oc2ccccc12
InChIInChI=1S/C18H22O5S/c1-2-17(19)22-11-7-3-4-8-12-24(21)16-13-18(20)23-15-10-6-5-9-14(15)16/h5-6,9-10,13H,2-4,7-8,11-12H2,1H3
InChIKeyODBQBLJPXONFMU-UHFFFAOYSA-N
MW350.44 g/mol
LogP3.41
Rot. Bonds9

About 6-(2-oxochromen-4-yl)sulfinylhexyl propanoate

6-(2-oxochromen-4-yl)sulfinylhexyl propanoate (PubChem CID 164525137) has the molecular formula C18H22O5S and a molecular weight of 350.44 g/mol. Its IUPAC name is 6-(2-oxochromen-4-yl)sulfinylhexyl propanoate.

Molecular Properties

Compound Name6-(2-oxochromen-4-yl)sulfinylhexyl propanoate
PubChem CID164525137
Molecular FormulaC18H22O5S
Molecular Weight350.44 g/mol
Exact Mass350.12
IUPAC Name6-(2-oxochromen-4-yl)sulfinylhexyl propanoate
SMILESCCC(=O)OCCCCCCS(=O)c1cc(=O)oc2ccccc12
InChIInChI=1S/C18H22O5S/c1-2-17(19)22-11-7-3-4-8-12-24(21)16-13-18(20)23-15-10-6-5-9-14(15)16/h5-6,9-10,13H,2-4,7-8,11-12H2,1H3
InChIKeyODBQBLJPXONFMU-UHFFFAOYSA-N
XLogP3.41
TPSA73.58 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.44
LogP ≤ 53.41
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

5-(2-oxochromen-4-yl)oxypentyl propanoate
CID 164525276
7-(2-oxochromen-4-yl)sulfanylheptyl propanoate
CID 167114857
13-(2-oxochromen-4-yl)oxytridecyl 2-methylbutanoate
CID 171454429
13-(2-oxochromen-4-yl)oxytridecyl 2-iodopentanoate
CID 167118216
5-(2-oxochromen-4-yl)selanylpentyl 2-methylprop-2-enoate
CID 164525546
3-(2-oxochromen-4-yl)oxypropyl 2-methylbutanoate
CID 164525443
14-propanoyloxytetradecyl propanoate
CID 100931915
pentyl 4-oxochromene-2-carboxylate
CID 141077364
12-(3,4-dimethyl-2-oxochromen-7-yl)oxydodecyl propanoate
CID 164597251
6-(2-oxochromen-4-yl)sulfonylhexyl prop-2-enoate
CID 167114767
ethyl 2-[(2-oxochromen-4-yl)methyl]prop-2-enoate
CID 14870004
ethyl propanoate;3-hydroxyxanthen-9-one
CID 174285230

Frequently Asked Questions

What is the IUPAC name of 6-(2-oxochromen-4-yl)sulfinylhexyl propanoate?
The IUPAC name of 6-(2-oxochromen-4-yl)sulfinylhexyl propanoate (CID 164525137) is 6-(2-oxochromen-4-yl)sulfinylhexyl propanoate.
What is the SMILES notation for 6-(2-oxochromen-4-yl)sulfinylhexyl propanoate?
The canonical SMILES for 6-(2-oxochromen-4-yl)sulfinylhexyl propanoate is CCC(=O)OCCCCCCS(=O)c1cc(=O)oc2ccccc12.
What is the InChIKey of 6-(2-oxochromen-4-yl)sulfinylhexyl propanoate?
The InChIKey is ODBQBLJPXONFMU-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H22O5S/c1-2-17(19)22-11-7-3-4-8-12-24(21)16-13-18(20)23-15-10-6-5-9-14(15)16/h5-6,9-10,13H,2-4,7-8,11-12H2,1H3.
What are the key properties of 6-(2-oxochromen-4-yl)sulfinylhexyl propanoate?
6-(2-oxochromen-4-yl)sulfinylhexyl propanoate has a molecular weight of 350.44 g/mol, XLogP of 3.41, 9 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(2-oxochromen-4-yl)sulfinylhexyl propanoate is sourced from PubChem (CID 164525137), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).