2-hydroxy-2-(4-methyl-1,1-dioxo-1-benzothiophen-2-yl)acetic acid

C11H10O5S — CID 115071920

IUPAC2-hydroxy-2-(4-methyl-1,1-dioxo-1-benzothiophen-2-yl)acetic acid
SMILESCc1cccc2c1C=C(C(O)C(=O)O)S2(=O)=O
InChIInChI=1S/C11H10O5S/c1-6-3-2-4-8-7(6)5-9(17(8,15)16)10(12)11(13)14/h2-5,10,12H,1H3,(H,13,14)
InChIKeyBWOKWDKZZCJOCD-UHFFFAOYSA-N
MW254.26 g/mol
LogP0.57
Rot. Bonds2

About 2-hydroxy-2-(4-methyl-1,1-dioxo-1-benzothiophen-2-yl)acetic acid

2-hydroxy-2-(4-methyl-1,1-dioxo-1-benzothiophen-2-yl)acetic acid (PubChem CID 115071920) has the molecular formula C11H10O5S and a molecular weight of 254.26 g/mol. Its IUPAC name is 2-hydroxy-2-(4-methyl-1,1-dioxo-1-benzothiophen-2-yl)acetic acid.

Molecular Properties

Compound Name2-hydroxy-2-(4-methyl-1,1-dioxo-1-benzothiophen-2-yl)acetic acid
PubChem CID115071920
Molecular FormulaC11H10O5S
Molecular Weight254.26 g/mol
Exact Mass254.02
IUPAC Name2-hydroxy-2-(4-methyl-1,1-dioxo-1-benzothiophen-2-yl)acetic acid
SMILESCc1cccc2c1C=C(C(O)C(=O)O)S2(=O)=O
InChIInChI=1S/C11H10O5S/c1-6-3-2-4-8-7(6)5-9(17(8,15)16)10(12)11(13)14/h2-5,10,12H,1H3,(H,13,14)
InChIKeyBWOKWDKZZCJOCD-UHFFFAOYSA-N
XLogP0.57
TPSA91.67 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500254.26
LogP ≤ 50.57
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

N-methyl-1-(4-methyl-1,1-dioxo-1-benzothiophen-2-yl)ethanamine
CID 117194328
2-methyl-3-(4-methyl-1,1-dioxo-1-benzothiophen-2-yl)propanoic acid
CID 117120154
1-(4-methyl-1,1-dioxo-1-benzothiophen-2-yl)propan-2-amine
CID 117120144
1-(4-methoxy-1,1-dioxo-1-benzothiophen-2-yl)ethanol
CID 117120225
N-methyl-1-(4-methyl-1,1-dioxo-1-benzothiophen-2-yl)methanamine
CID 117184731
2-amino-2-(2,4-dimethyl-1,1-dioxo-1-benzothiophen-3-yl)acetic acid
CID 115072887
2-methyl-1,1-dioxo-1-benzothiophene-4-carboxylic acid
CID 117204321
2-((1,2,3,4,5,6-13C6)cyclohexatrienyl)-2-hydroxyacetic acid
CID 11019130
(2R)-2-hydroxy-2-phenylacetic acid
CID 139040954
acetic acid;2-hydroxy-2-phenylacetic acid
CID 67499056
2-(4-chloro-1,1-dioxo-1-benzothiophen-2-yl)propan-1-amine
CID 117120188
(2S)-2-hydroxy-2-phenylacetic acid;hydrochloride
CID 141322731

Frequently Asked Questions

What is the IUPAC name of 2-hydroxy-2-(4-methyl-1,1-dioxo-1-benzothiophen-2-yl)acetic acid?
The IUPAC name of 2-hydroxy-2-(4-methyl-1,1-dioxo-1-benzothiophen-2-yl)acetic acid (CID 115071920) is 2-hydroxy-2-(4-methyl-1,1-dioxo-1-benzothiophen-2-yl)acetic acid.
What is the SMILES notation for 2-hydroxy-2-(4-methyl-1,1-dioxo-1-benzothiophen-2-yl)acetic acid?
The canonical SMILES for 2-hydroxy-2-(4-methyl-1,1-dioxo-1-benzothiophen-2-yl)acetic acid is Cc1cccc2c1C=C(C(O)C(=O)O)S2(=O)=O.
What is the InChIKey of 2-hydroxy-2-(4-methyl-1,1-dioxo-1-benzothiophen-2-yl)acetic acid?
The InChIKey is BWOKWDKZZCJOCD-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H10O5S/c1-6-3-2-4-8-7(6)5-9(17(8,15)16)10(12)11(13)14/h2-5,10,12H,1H3,(H,13,14).
What are the key properties of 2-hydroxy-2-(4-methyl-1,1-dioxo-1-benzothiophen-2-yl)acetic acid?
2-hydroxy-2-(4-methyl-1,1-dioxo-1-benzothiophen-2-yl)acetic acid has a molecular weight of 254.26 g/mol, XLogP of 0.57, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-hydroxy-2-(4-methyl-1,1-dioxo-1-benzothiophen-2-yl)acetic acid is sourced from PubChem (CID 115071920), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).