6-chloro-3-[[(E)-2-(4-methoxyphenyl)ethenyl]sulfonylmethylsulfonyl]chromen-2-one

C19H15ClO7S2 — CID 152766502

IUPAC6-chloro-3-[[(E)-2-(4-methoxyphenyl)ethenyl]sulfonylmethylsulfonyl]chromen-2-one
SMILESCOc1ccc(/C=C/S(=O)(=O)CS(=O)(=O)c2cc3cc(Cl)ccc3oc2=O)cc1
InChIInChI=1S/C19H15ClO7S2/c1-26-16-5-2-13(3-6-16)8-9-28(22,23)12-29(24,25)18-11-14-10-15(20)4-7-17(14)27-19(18)21/h2-11H,12H2,1H3/b9-8+
InChIKeyPFOYGRKVOHJVHT-CMDGGOBGSA-N
MW454.91 g/mol
LogP3.27
Rot. Bonds6

About 6-chloro-3-[[(E)-2-(4-methoxyphenyl)ethenyl]sulfonylmethylsulfonyl]chromen-2-one

6-chloro-3-[[(E)-2-(4-methoxyphenyl)ethenyl]sulfonylmethylsulfonyl]chromen-2-one (PubChem CID 152766502) has the molecular formula C19H15ClO7S2 and a molecular weight of 454.91 g/mol. Its IUPAC name is 6-chloro-3-[[(E)-2-(4-methoxyphenyl)ethenyl]sulfonylmethylsulfonyl]chromen-2-one.

Molecular Properties

Compound Name6-chloro-3-[[(E)-2-(4-methoxyphenyl)ethenyl]sulfonylmethylsulfonyl]chromen-2-one
PubChem CID152766502
Molecular FormulaC19H15ClO7S2
Molecular Weight454.91 g/mol
Exact Mass453.99
IUPAC Name6-chloro-3-[[(E)-2-(4-methoxyphenyl)ethenyl]sulfonylmethylsulfonyl]chromen-2-one
SMILESCOc1ccc(/C=C/S(=O)(=O)CS(=O)(=O)c2cc3cc(Cl)ccc3oc2=O)cc1
InChIInChI=1S/C19H15ClO7S2/c1-26-16-5-2-13(3-6-16)8-9-28(22,23)12-29(24,25)18-11-14-10-15(20)4-7-17(14)27-19(18)21/h2-11H,12H2,1H3/b9-8+
InChIKeyPFOYGRKVOHJVHT-CMDGGOBGSA-N
XLogP3.27
TPSA107.72 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500454.91
LogP ≤ 53.27
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

6-chloro-3-[[(E)-2-(4-methoxyphenyl)ethenyl]sulfonylmethylsulfonyl]thiochromen-2-one
CID 87164613
6-chloro-3-[(Z)-2-(4-chlorophenyl)ethenyl]sulfonylchromen-2-one
CID 87164666
6-methoxy-2-oxochromene-3-sulfonamide
CID 164608873
7-iodo-3-[2-(4-methoxyphenyl)ethenylsulfonylmethylsulfonyl]thiochromen-2-one
CID 91249027
3-(2-fluorophenyl)sulfonyl-6-methoxychromen-2-one
CID 7246257
6-chloro-3-(4-chlorophenyl)sulfonylchromen-2-one
CID 2134723
3-(3,4-dimethylphenyl)sulfonyl-6-methoxychromen-2-one
CID 2134720
5,7-dimethoxy-3-[4-(4-methoxyphenyl)-2-oxobut-3-enyl]sulfonylchromen-2-one
CID 73004920
6-methoxy-3-(4-methylpiperazin-1-yl)sulfonylchromen-2-one
CID 20931234
7-chloro-3-[(E)-4-(4-methoxyphenyl)-2-oxobut-3-enyl]sulfonyl-1H-quinolin-2-one
CID 66811306
5-methoxy-3-[4-(4-methoxyphenyl)-2-oxobut-3-enyl]sulfonylchromen-2-one
CID 91398577
6-chloro-3-piperidin-1-ylsulfonylchromen-2-one
CID 20931206

Frequently Asked Questions

What is the IUPAC name of 6-chloro-3-[[(E)-2-(4-methoxyphenyl)ethenyl]sulfonylmethylsulfonyl]chromen-2-one?
The IUPAC name of 6-chloro-3-[[(E)-2-(4-methoxyphenyl)ethenyl]sulfonylmethylsulfonyl]chromen-2-one (CID 152766502) is 6-chloro-3-[[(E)-2-(4-methoxyphenyl)ethenyl]sulfonylmethylsulfonyl]chromen-2-one.
What is the SMILES notation for 6-chloro-3-[[(E)-2-(4-methoxyphenyl)ethenyl]sulfonylmethylsulfonyl]chromen-2-one?
The canonical SMILES for 6-chloro-3-[[(E)-2-(4-methoxyphenyl)ethenyl]sulfonylmethylsulfonyl]chromen-2-one is COc1ccc(/C=C/S(=O)(=O)CS(=O)(=O)c2cc3cc(Cl)ccc3oc2=O)cc1.
What is the InChIKey of 6-chloro-3-[[(E)-2-(4-methoxyphenyl)ethenyl]sulfonylmethylsulfonyl]chromen-2-one?
The InChIKey is PFOYGRKVOHJVHT-CMDGGOBGSA-N. The full InChI is InChI=1S/C19H15ClO7S2/c1-26-16-5-2-13(3-6-16)8-9-28(22,23)12-29(24,25)18-11-14-10-15(20)4-7-17(14)27-19(18)21/h2-11H,12H2,1H3/b9-8+.
What are the key properties of 6-chloro-3-[[(E)-2-(4-methoxyphenyl)ethenyl]sulfonylmethylsulfonyl]chromen-2-one?
6-chloro-3-[[(E)-2-(4-methoxyphenyl)ethenyl]sulfonylmethylsulfonyl]chromen-2-one has a molecular weight of 454.91 g/mol, XLogP of 3.27, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 6-chloro-3-[[(E)-2-(4-methoxyphenyl)ethenyl]sulfonylmethylsulfonyl]chromen-2-one is sourced from PubChem (CID 152766502), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).