6-methoxy-3-(4-methoxyphenyl)sulfonylchromen-2-one

C17H14O6S — CID 7245878

IUPAC6-methoxy-3-(4-methoxyphenyl)sulfonylchromen-2-one
SMILESCOc1ccc(S(=O)(=O)c2cc3cc(OC)ccc3oc2=O)cc1
InChIInChI=1S/C17H14O6S/c1-21-12-3-6-14(7-4-12)24(19,20)16-10-11-9-13(22-2)5-8-15(11)23-17(16)18/h3-10H,1-2H3
InChIKeyAYTXIVSXXKBKJE-UHFFFAOYSA-N
MW346.36 g/mol
LogP2.64
Rot. Bonds4

About 6-methoxy-3-(4-methoxyphenyl)sulfonylchromen-2-one

6-methoxy-3-(4-methoxyphenyl)sulfonylchromen-2-one (PubChem CID 7245878) has the molecular formula C17H14O6S and a molecular weight of 346.36 g/mol. Its IUPAC name is 6-methoxy-3-(4-methoxyphenyl)sulfonylchromen-2-one.

Molecular Properties

Compound Name6-methoxy-3-(4-methoxyphenyl)sulfonylchromen-2-one
PubChem CID7245878
Molecular FormulaC17H14O6S
Molecular Weight346.36 g/mol
Exact Mass346.05
IUPAC Name6-methoxy-3-(4-methoxyphenyl)sulfonylchromen-2-one
SMILESCOc1ccc(S(=O)(=O)c2cc3cc(OC)ccc3oc2=O)cc1
InChIInChI=1S/C17H14O6S/c1-21-12-3-6-14(7-4-12)24(19,20)16-10-11-9-13(22-2)5-8-15(11)23-17(16)18/h3-10H,1-2H3
InChIKeyAYTXIVSXXKBKJE-UHFFFAOYSA-N
XLogP2.64
TPSA82.81 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.36
LogP ≤ 52.64
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 6-methoxy-3-(4-methoxyphenyl)sulfonylchromen-2-one?
The IUPAC name of 6-methoxy-3-(4-methoxyphenyl)sulfonylchromen-2-one (CID 7245878) is 6-methoxy-3-(4-methoxyphenyl)sulfonylchromen-2-one.
What is the SMILES notation for 6-methoxy-3-(4-methoxyphenyl)sulfonylchromen-2-one?
The canonical SMILES for 6-methoxy-3-(4-methoxyphenyl)sulfonylchromen-2-one is COc1ccc(S(=O)(=O)c2cc3cc(OC)ccc3oc2=O)cc1.
What is the InChIKey of 6-methoxy-3-(4-methoxyphenyl)sulfonylchromen-2-one?
The InChIKey is AYTXIVSXXKBKJE-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H14O6S/c1-21-12-3-6-14(7-4-12)24(19,20)16-10-11-9-13(22-2)5-8-15(11)23-17(16)18/h3-10H,1-2H3.
What are the key properties of 6-methoxy-3-(4-methoxyphenyl)sulfonylchromen-2-one?
6-methoxy-3-(4-methoxyphenyl)sulfonylchromen-2-one has a molecular weight of 346.36 g/mol, XLogP of 2.64, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-methoxy-3-(4-methoxyphenyl)sulfonylchromen-2-one is sourced from PubChem (CID 7245878), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).