6-chloro-2-methyl-1,1-dioxo-1-benzothiophen-3-olate

C9H6ClO3S- — CID 20614841

IUPAC6-chloro-2-methyl-1,1-dioxo-1-benzothiophen-3-olate
SMILESCC1=C([O-])c2ccc(Cl)cc2S1(=O)=O
InChIInChI=1S/C9H7ClO3S/c1-5-9(11)7-3-2-6(10)4-8(7)14(5,12)13/h2-4,11H,1H3/p-1
InChIKeyRLXSDXQVFZKQBZ-UHFFFAOYSA-M
MW229.66 g/mol
LogP1.18
Rot. Bonds

About 6-chloro-2-methyl-1,1-dioxo-1-benzothiophen-3-olate

6-chloro-2-methyl-1,1-dioxo-1-benzothiophen-3-olate (PubChem CID 20614841) has the molecular formula C9H6ClO3S- and a molecular weight of 229.66 g/mol. Its IUPAC name is 6-chloro-2-methyl-1,1-dioxo-1-benzothiophen-3-olate.

Molecular Properties

Compound Name6-chloro-2-methyl-1,1-dioxo-1-benzothiophen-3-olate
PubChem CID20614841
Molecular FormulaC9H6ClO3S-
Molecular Weight229.66 g/mol
Exact Mass228.97
IUPAC Name6-chloro-2-methyl-1,1-dioxo-1-benzothiophen-3-olate
SMILESCC1=C([O-])c2ccc(Cl)cc2S1(=O)=O
InChIInChI=1S/C9H7ClO3S/c1-5-9(11)7-3-2-6(10)4-8(7)14(5,12)13/h2-4,11H,1H3/p-1
InChIKeyRLXSDXQVFZKQBZ-UHFFFAOYSA-M
XLogP1.18
TPSA57.20 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500229.66
LogP ≤ 51.18
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

6-chloro-N,N,3-trimethyl-1,1-dioxo-1-benzothiophen-2-amine
CID 67745062
ethyl 2-(6-chloro-3-methyl-1,1-dioxo-1-benzothiophen-2-yl)-2-oxoacetate
CID 115072780
7-chloro-3-methyl-1,1-dioxo-4H-1λ6,4-benzothiazine-2-carbonitrile
CID 10220680
6-chloro-2-ethyl-1,1-dioxo-1,2-benzothiazol-3-one
CID 67718228
1-amino-6-chloro-1-oxo-1,2-benzothiazol-3-one
CID 155431939
sodium 4-(4-chloro-2-methylphenyl)phenolate
CID 174930978
1-(6-chloro-1,1-dioxo-1-benzothiophen-3-yl)propan-2-ol
CID 117121969
6-chloro-3-propan-2-yloxy-1,2-benzothiazole 1,1-dioxide
CID 117061278
7-chloro-2,2-dimethyl-3,4-dihydro-1λ6,4-benzothiazine 1,1-dioxide
CID 84632106
7-chloro-3-methyl-4H-1λ6,2-benzothiazine 1,1-dioxide
CID 158107838
1-(6-chloro-1,1-dioxo-1-benzothiophen-3-yl)-2-methylpropan-2-ol
CID 117121970
ethyl 6-chloro-2-methyl-1,1,3-trioxo-4H-1λ6,2-benzothiazine-4-carboxylate
CID 10734291

Frequently Asked Questions

What is the IUPAC name of 6-chloro-2-methyl-1,1-dioxo-1-benzothiophen-3-olate?
The IUPAC name of 6-chloro-2-methyl-1,1-dioxo-1-benzothiophen-3-olate (CID 20614841) is 6-chloro-2-methyl-1,1-dioxo-1-benzothiophen-3-olate.
What is the SMILES notation for 6-chloro-2-methyl-1,1-dioxo-1-benzothiophen-3-olate?
The canonical SMILES for 6-chloro-2-methyl-1,1-dioxo-1-benzothiophen-3-olate is CC1=C([O-])c2ccc(Cl)cc2S1(=O)=O.
What is the InChIKey of 6-chloro-2-methyl-1,1-dioxo-1-benzothiophen-3-olate?
The InChIKey is RLXSDXQVFZKQBZ-UHFFFAOYSA-M. The full InChI is InChI=1S/C9H7ClO3S/c1-5-9(11)7-3-2-6(10)4-8(7)14(5,12)13/h2-4,11H,1H3/p-1.
What are the key properties of 6-chloro-2-methyl-1,1-dioxo-1-benzothiophen-3-olate?
6-chloro-2-methyl-1,1-dioxo-1-benzothiophen-3-olate has a molecular weight of 229.66 g/mol, XLogP of 1.18, 0 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-chloro-2-methyl-1,1-dioxo-1-benzothiophen-3-olate is sourced from PubChem (CID 20614841), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).