7-iodo-3-[2-(4-methoxyphenyl)ethenylsulfonylmethylsulfonyl]thiochromen-2-one

C19H15IO6S3 — CID 91249027

IUPAC7-iodo-3-[2-(4-methoxyphenyl)ethenylsulfonylmethylsulfonyl]thiochromen-2-one
SMILESCOc1ccc(C=CS(=O)(=O)CS(=O)(=O)c2cc3ccc(I)cc3sc2=O)cc1
InChIInChI=1S/C19H15IO6S3/c1-26-16-6-2-13(3-7-16)8-9-28(22,23)12-29(24,25)18-10-14-4-5-15(20)11-17(14)27-19(18)21/h2-11H,12H2,1H3
InChIKeyITAYOJXXKHVZDY-UHFFFAOYSA-N
MW562.43 g/mol
LogP3.69
Rot. Bonds6

About 7-iodo-3-[2-(4-methoxyphenyl)ethenylsulfonylmethylsulfonyl]thiochromen-2-one

7-iodo-3-[2-(4-methoxyphenyl)ethenylsulfonylmethylsulfonyl]thiochromen-2-one (PubChem CID 91249027) has the molecular formula C19H15IO6S3 and a molecular weight of 562.43 g/mol. Its IUPAC name is 7-iodo-3-[2-(4-methoxyphenyl)ethenylsulfonylmethylsulfonyl]thiochromen-2-one.

Molecular Properties

Compound Name7-iodo-3-[2-(4-methoxyphenyl)ethenylsulfonylmethylsulfonyl]thiochromen-2-one
PubChem CID91249027
Molecular FormulaC19H15IO6S3
Molecular Weight562.43 g/mol
Exact Mass561.91
IUPAC Name7-iodo-3-[2-(4-methoxyphenyl)ethenylsulfonylmethylsulfonyl]thiochromen-2-one
SMILESCOc1ccc(C=CS(=O)(=O)CS(=O)(=O)c2cc3ccc(I)cc3sc2=O)cc1
InChIInChI=1S/C19H15IO6S3/c1-26-16-6-2-13(3-7-16)8-9-28(22,23)12-29(24,25)18-10-14-4-5-15(20)11-17(14)27-19(18)21/h2-11H,12H2,1H3
InChIKeyITAYOJXXKHVZDY-UHFFFAOYSA-N
XLogP3.69
TPSA94.58 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500562.43
LogP ≤ 53.69
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 7-iodo-3-[2-(4-methoxyphenyl)ethenylsulfonylmethylsulfonyl]thiochromen-2-one?
The IUPAC name of 7-iodo-3-[2-(4-methoxyphenyl)ethenylsulfonylmethylsulfonyl]thiochromen-2-one (CID 91249027) is 7-iodo-3-[2-(4-methoxyphenyl)ethenylsulfonylmethylsulfonyl]thiochromen-2-one.
What is the SMILES notation for 7-iodo-3-[2-(4-methoxyphenyl)ethenylsulfonylmethylsulfonyl]thiochromen-2-one?
The canonical SMILES for 7-iodo-3-[2-(4-methoxyphenyl)ethenylsulfonylmethylsulfonyl]thiochromen-2-one is COc1ccc(C=CS(=O)(=O)CS(=O)(=O)c2cc3ccc(I)cc3sc2=O)cc1.
What is the InChIKey of 7-iodo-3-[2-(4-methoxyphenyl)ethenylsulfonylmethylsulfonyl]thiochromen-2-one?
The InChIKey is ITAYOJXXKHVZDY-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H15IO6S3/c1-26-16-6-2-13(3-7-16)8-9-28(22,23)12-29(24,25)18-10-14-4-5-15(20)11-17(14)27-19(18)21/h2-11H,12H2,1H3.
What are the key properties of 7-iodo-3-[2-(4-methoxyphenyl)ethenylsulfonylmethylsulfonyl]thiochromen-2-one?
7-iodo-3-[2-(4-methoxyphenyl)ethenylsulfonylmethylsulfonyl]thiochromen-2-one has a molecular weight of 562.43 g/mol, XLogP of 3.69, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 7-iodo-3-[2-(4-methoxyphenyl)ethenylsulfonylmethylsulfonyl]thiochromen-2-one is sourced from PubChem (CID 91249027), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).