6-chloro-4-hydroxy-8-methoxy-1,1-dioxo-2,3-dihydrothiochromene-4-carboxylic acid

C11H11ClO6S — CID 22731981

IUPAC6-chloro-4-hydroxy-8-methoxy-1,1-dioxo-2,3-dihydrothiochromene-4-carboxylic acid
SMILESCOc1cc(Cl)cc2c1S(=O)(=O)CCC2(O)C(=O)O
InChIInChI=1S/C11H11ClO6S/c1-18-8-5-6(12)4-7-9(8)19(16,17)3-2-11(7,15)10(13)14/h4-5,15H,2-3H2,1H3,(H,13,14)
InChIKeyXAPGQHZHTUZNMN-UHFFFAOYSA-N
MW306.72 g/mol
LogP0.80
Rot. Bonds2

About 6-chloro-4-hydroxy-8-methoxy-1,1-dioxo-2,3-dihydrothiochromene-4-carboxylic acid

6-chloro-4-hydroxy-8-methoxy-1,1-dioxo-2,3-dihydrothiochromene-4-carboxylic acid (PubChem CID 22731981) has the molecular formula C11H11ClO6S and a molecular weight of 306.72 g/mol. Its IUPAC name is 6-chloro-4-hydroxy-8-methoxy-1,1-dioxo-2,3-dihydrothiochromene-4-carboxylic acid.

Molecular Properties

Compound Name6-chloro-4-hydroxy-8-methoxy-1,1-dioxo-2,3-dihydrothiochromene-4-carboxylic acid
PubChem CID22731981
Molecular FormulaC11H11ClO6S
Molecular Weight306.72 g/mol
Exact Mass306.00
IUPAC Name6-chloro-4-hydroxy-8-methoxy-1,1-dioxo-2,3-dihydrothiochromene-4-carboxylic acid
SMILESCOc1cc(Cl)cc2c1S(=O)(=O)CCC2(O)C(=O)O
InChIInChI=1S/C11H11ClO6S/c1-18-8-5-6(12)4-7-9(8)19(16,17)3-2-11(7,15)10(13)14/h4-5,15H,2-3H2,1H3,(H,13,14)
InChIKeyXAPGQHZHTUZNMN-UHFFFAOYSA-N
XLogP0.80
TPSA100.90 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.72
LogP ≤ 50.80
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

1-(2,5-dichloro-3-methoxyphenyl)cyclopentane-1-carboxylic acid
CID 117466954
1-(5-chloro-2,3-dimethoxyphenyl)cyclopropane-1-carboxylic acid
CID 117394916
(4R)-6-chloro-8-methoxy-1,1-dioxo-3,4-dihydro-2H-thiochromen-4-ol
CID 141046569
1-(5-chloro-2-ethyl-3-methoxyphenyl)cyclopentane-1-carboxylic acid
CID 117454527
1-(5-chloro-3-methoxy-2-propan-2-yloxyphenyl)cyclopentane-1-carboxylic acid
CID 117497834
1-(5-chloro-2-methoxyphenyl)cycloheptane-1-carboxylic acid
CID 28937782
2-(2,5-dichloro-3-methoxyphenyl)acetic acid
CID 54236856
1-(2,5-dichloro-4-methoxyphenyl)cyclopentane-1-carboxylic acid
CID 117466952
1-hydroxy-4-methoxy-2,3-dihydroindene-1-carboxylic acid
CID 18518702
1-(2-chloro-5-hydroxy-4-methoxyphenyl)cyclopropane-1-carboxylic acid
CID 105425975
1-(2-chloro-4,5-dimethoxyphenyl)cyclopropane-1-carboxylic acid
CID 105424298
1-(2-chloro-3,4-dimethoxyphenyl)cyclopentane-1-carboxylic acid
CID 117458268

Frequently Asked Questions

What is the IUPAC name of 6-chloro-4-hydroxy-8-methoxy-1,1-dioxo-2,3-dihydrothiochromene-4-carboxylic acid?
The IUPAC name of 6-chloro-4-hydroxy-8-methoxy-1,1-dioxo-2,3-dihydrothiochromene-4-carboxylic acid (CID 22731981) is 6-chloro-4-hydroxy-8-methoxy-1,1-dioxo-2,3-dihydrothiochromene-4-carboxylic acid.
What is the SMILES notation for 6-chloro-4-hydroxy-8-methoxy-1,1-dioxo-2,3-dihydrothiochromene-4-carboxylic acid?
The canonical SMILES for 6-chloro-4-hydroxy-8-methoxy-1,1-dioxo-2,3-dihydrothiochromene-4-carboxylic acid is COc1cc(Cl)cc2c1S(=O)(=O)CCC2(O)C(=O)O.
What is the InChIKey of 6-chloro-4-hydroxy-8-methoxy-1,1-dioxo-2,3-dihydrothiochromene-4-carboxylic acid?
The InChIKey is XAPGQHZHTUZNMN-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H11ClO6S/c1-18-8-5-6(12)4-7-9(8)19(16,17)3-2-11(7,15)10(13)14/h4-5,15H,2-3H2,1H3,(H,13,14).
What are the key properties of 6-chloro-4-hydroxy-8-methoxy-1,1-dioxo-2,3-dihydrothiochromene-4-carboxylic acid?
6-chloro-4-hydroxy-8-methoxy-1,1-dioxo-2,3-dihydrothiochromene-4-carboxylic acid has a molecular weight of 306.72 g/mol, XLogP of 0.80, 2 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-chloro-4-hydroxy-8-methoxy-1,1-dioxo-2,3-dihydrothiochromene-4-carboxylic acid is sourced from PubChem (CID 22731981), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).