3-[(2E,4Z)-hepta-2,4,6-trien-3-yl]sulfonyl-8-hydroxychromen-2-one

C16H14O5S — CID 146244714

IUPAC3-[(2E,4Z)-hepta-2,4,6-trien-3-yl]sulfonyl-8-hydroxychromen-2-one
SMILESC=C/C=C\C(=C/C)S(=O)(=O)c1cc2cccc(O)c2oc1=O
InChIInChI=1S/C16H14O5S/c1-3-5-8-12(4-2)22(19,20)14-10-11-7-6-9-13(17)15(11)21-16(14)18/h3-10,17H,1H2,2H3/b8-5-,12-4+
InChIKeyPZSXGXQPZRRURV-QJQXSPRCSA-N
MW318.35 g/mol
LogP2.92
Rot. Bonds4

About 3-[(2E,4Z)-hepta-2,4,6-trien-3-yl]sulfonyl-8-hydroxychromen-2-one

3-[(2E,4Z)-hepta-2,4,6-trien-3-yl]sulfonyl-8-hydroxychromen-2-one (PubChem CID 146244714) has the molecular formula C16H14O5S and a molecular weight of 318.35 g/mol. Its IUPAC name is 3-[(2E,4Z)-hepta-2,4,6-trien-3-yl]sulfonyl-8-hydroxychromen-2-one.

Molecular Properties

Compound Name3-[(2E,4Z)-hepta-2,4,6-trien-3-yl]sulfonyl-8-hydroxychromen-2-one
PubChem CID146244714
Molecular FormulaC16H14O5S
Molecular Weight318.35 g/mol
Exact Mass318.06
IUPAC Name3-[(2E,4Z)-hepta-2,4,6-trien-3-yl]sulfonyl-8-hydroxychromen-2-one
SMILESC=C/C=C\C(=C/C)S(=O)(=O)c1cc2cccc(O)c2oc1=O
InChIInChI=1S/C16H14O5S/c1-3-5-8-12(4-2)22(19,20)14-10-11-7-6-9-13(17)15(11)21-16(14)18/h3-10,17H,1H2,2H3/b8-5-,12-4+
InChIKeyPZSXGXQPZRRURV-QJQXSPRCSA-N
XLogP2.92
TPSA84.58 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.35
LogP ≤ 52.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-[(2E,4Z)-hepta-2,4,6-trien-3-yl]sulfonyl-8-hydroxychromen-2-one?
The IUPAC name of 3-[(2E,4Z)-hepta-2,4,6-trien-3-yl]sulfonyl-8-hydroxychromen-2-one (CID 146244714) is 3-[(2E,4Z)-hepta-2,4,6-trien-3-yl]sulfonyl-8-hydroxychromen-2-one.
What is the SMILES notation for 3-[(2E,4Z)-hepta-2,4,6-trien-3-yl]sulfonyl-8-hydroxychromen-2-one?
The canonical SMILES for 3-[(2E,4Z)-hepta-2,4,6-trien-3-yl]sulfonyl-8-hydroxychromen-2-one is C=C/C=C\C(=C/C)S(=O)(=O)c1cc2cccc(O)c2oc1=O.
What is the InChIKey of 3-[(2E,4Z)-hepta-2,4,6-trien-3-yl]sulfonyl-8-hydroxychromen-2-one?
The InChIKey is PZSXGXQPZRRURV-QJQXSPRCSA-N. The full InChI is InChI=1S/C16H14O5S/c1-3-5-8-12(4-2)22(19,20)14-10-11-7-6-9-13(17)15(11)21-16(14)18/h3-10,17H,1H2,2H3/b8-5-,12-4+.
What are the key properties of 3-[(2E,4Z)-hepta-2,4,6-trien-3-yl]sulfonyl-8-hydroxychromen-2-one?
3-[(2E,4Z)-hepta-2,4,6-trien-3-yl]sulfonyl-8-hydroxychromen-2-one has a molecular weight of 318.35 g/mol, XLogP of 2.92, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(2E,4Z)-hepta-2,4,6-trien-3-yl]sulfonyl-8-hydroxychromen-2-one is sourced from PubChem (CID 146244714), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).