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

C19H15ClO6S3 — CID 87164613

IUPAC6-chloro-3-[[(E)-2-(4-methoxyphenyl)ethenyl]sulfonylmethylsulfonyl]thiochromen-2-one
SMILESCOc1ccc(/C=C/S(=O)(=O)CS(=O)(=O)c2cc3cc(Cl)ccc3sc2=O)cc1
InChIInChI=1S/C19H15ClO6S3/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+
InChIKeyQZRNDXFDVYDTTP-CMDGGOBGSA-N
MW470.98 g/mol
LogP3.74
Rot. Bonds6

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

6-chloro-3-[[(E)-2-(4-methoxyphenyl)ethenyl]sulfonylmethylsulfonyl]thiochromen-2-one (PubChem CID 87164613) has the molecular formula C19H15ClO6S3 and a molecular weight of 470.98 g/mol. Its IUPAC name is 6-chloro-3-[[(E)-2-(4-methoxyphenyl)ethenyl]sulfonylmethylsulfonyl]thiochromen-2-one.

Molecular Properties

Compound Name6-chloro-3-[[(E)-2-(4-methoxyphenyl)ethenyl]sulfonylmethylsulfonyl]thiochromen-2-one
PubChem CID87164613
Molecular FormulaC19H15ClO6S3
Molecular Weight470.98 g/mol
Exact Mass469.97
IUPAC Name6-chloro-3-[[(E)-2-(4-methoxyphenyl)ethenyl]sulfonylmethylsulfonyl]thiochromen-2-one
SMILESCOc1ccc(/C=C/S(=O)(=O)CS(=O)(=O)c2cc3cc(Cl)ccc3sc2=O)cc1
InChIInChI=1S/C19H15ClO6S3/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+
InChIKeyQZRNDXFDVYDTTP-CMDGGOBGSA-N
XLogP3.74
TPSA94.58 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500470.98
LogP ≤ 53.74
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

7-iodo-3-[2-(4-methoxyphenyl)ethenylsulfonylmethylsulfonyl]thiochromen-2-one
CID 91249027
6-chloro-3-[[(E)-2-(4-methoxyphenyl)ethenyl]sulfonylmethylsulfonyl]chromen-2-one
CID 152766502
(E)-1-(6-chloro-2-oxothiochromen-3-yl)-5-(4-methoxyphenyl)pent-4-ene-1,3-dione
CID 12000760
7-methoxy-3-[(7-methoxy-2-oxothiochromen-3-yl)sulfonylmethylsulfonyl]thiochromen-2-one
CID 87164611
7-methoxy-3-[2-(4-methoxyphenyl)ethenylsulfonyl]thiochromen-2-one
CID 90684753
6-iodo-3-[(E)-4-(4-methoxyphenyl)-2-oxobut-3-enyl]sulfonylthiochromen-2-one
CID 66811427
N-(3-amino-4-fluorophenyl)-6-methoxy-2-oxothiochromene-3-sulfonamide
CID 66811468
5,7-dimethoxy-3-[(Z)-4-(4-methoxyphenyl)-2-oxobut-3-enyl]sulfonylthiochromen-2-one
CID 66811185
7-chloro-3-[(E)-4-(4-methoxyphenyl)-2-oxobut-3-enyl]sulfonyl-1H-quinolin-2-one
CID 66811306
1-[2-(4-fluorophenyl)ethenylsulfonylmethyl]-4-methoxybenzene
CID 54452495
3-[3-(4-chlorophenyl)prop-2-enoyl]-7-methoxythiochromen-2-one
CID 67007831
N-(3-fluoro-4-methoxyphenyl)-2-(4-methoxyphenyl)ethenesulfonamide
CID 70038153

Frequently Asked Questions

What is the IUPAC name of 6-chloro-3-[[(E)-2-(4-methoxyphenyl)ethenyl]sulfonylmethylsulfonyl]thiochromen-2-one?
The IUPAC name of 6-chloro-3-[[(E)-2-(4-methoxyphenyl)ethenyl]sulfonylmethylsulfonyl]thiochromen-2-one (CID 87164613) is 6-chloro-3-[[(E)-2-(4-methoxyphenyl)ethenyl]sulfonylmethylsulfonyl]thiochromen-2-one.
What is the SMILES notation for 6-chloro-3-[[(E)-2-(4-methoxyphenyl)ethenyl]sulfonylmethylsulfonyl]thiochromen-2-one?
The canonical SMILES for 6-chloro-3-[[(E)-2-(4-methoxyphenyl)ethenyl]sulfonylmethylsulfonyl]thiochromen-2-one is COc1ccc(/C=C/S(=O)(=O)CS(=O)(=O)c2cc3cc(Cl)ccc3sc2=O)cc1.
What is the InChIKey of 6-chloro-3-[[(E)-2-(4-methoxyphenyl)ethenyl]sulfonylmethylsulfonyl]thiochromen-2-one?
The InChIKey is QZRNDXFDVYDTTP-CMDGGOBGSA-N. The full InChI is InChI=1S/C19H15ClO6S3/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]thiochromen-2-one?
6-chloro-3-[[(E)-2-(4-methoxyphenyl)ethenyl]sulfonylmethylsulfonyl]thiochromen-2-one has a molecular weight of 470.98 g/mol, XLogP of 3.74, 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]thiochromen-2-one is sourced from PubChem (CID 87164613), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).