[1-carboxy-2-(5-chloro-1,1-dioxo-1-benzothiophen-3-yl)ethyl]azanium chloride

C11H11Cl2NO4S — CID 5458427

IUPAC[1-carboxy-2-(5-chloro-1,1-dioxo-1-benzothiophen-3-yl)ethyl]azanium chloride
SMILES[Cl-].[NH3+]C(CC1=CS(=O)(=O)c2ccc(Cl)cc21)C(=O)O
InChIInChI=1S/C11H10ClNO4S.ClH/c12-7-1-2-10-8(4-7)6(5-18(10,16)17)3-9(13)11(14)15;/h1-2,4-5,9H,3,13H2,(H,14,15);1H
InChIKeyIEGOMEPZISUTIT-UHFFFAOYSA-N
MW324.19 g/mol
LogP-2.44
Rot. Bonds3

About [1-carboxy-2-(5-chloro-1,1-dioxo-1-benzothiophen-3-yl)ethyl]azanium chloride

[1-carboxy-2-(5-chloro-1,1-dioxo-1-benzothiophen-3-yl)ethyl]azanium chloride (PubChem CID 5458427) has the molecular formula C11H11Cl2NO4S and a molecular weight of 324.19 g/mol. Its IUPAC name is [1-carboxy-2-(5-chloro-1,1-dioxo-1-benzothiophen-3-yl)ethyl]azanium chloride.

Molecular Properties

Compound Name[1-carboxy-2-(5-chloro-1,1-dioxo-1-benzothiophen-3-yl)ethyl]azanium chloride
PubChem CID5458427
Molecular FormulaC11H11Cl2NO4S
Molecular Weight324.19 g/mol
Exact Mass322.98
IUPAC Name[1-carboxy-2-(5-chloro-1,1-dioxo-1-benzothiophen-3-yl)ethyl]azanium chloride
SMILES[Cl-].[NH3+]C(CC1=CS(=O)(=O)c2ccc(Cl)cc21)C(=O)O
InChIInChI=1S/C11H10ClNO4S.ClH/c12-7-1-2-10-8(4-7)6(5-18(10,16)17)3-9(13)11(14)15;/h1-2,4-5,9H,3,13H2,(H,14,15);1H
InChIKeyIEGOMEPZISUTIT-UHFFFAOYSA-N
XLogP-2.44
TPSA99.08 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.19
LogP ≤ 5-2.44
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

1-(5-chloro-1,1-dioxo-1-benzothiophen-3-yl)propan-2-ol
CID 117120821
(5-chloro-1,1-dioxo-1-benzothiophen-3-yl)methanethiol
CID 117174579
2-amino-3-(5-chloro-1-methylidene-1-oxo-1-benzothiophen-3-yl)propanoic acid
CID 88585926
1-(6-chloro-1,1-dioxo-1-benzothiophen-3-yl)propan-2-ol
CID 117121969
1-(6-chloro-1,1-dioxo-1-benzothiophen-3-yl)-2-methylpropan-2-ol
CID 117121970
[1-carboxy-2-(3,4-difluorophenyl)ethyl]azanium
CID 20769065
3-(6-chloro-1,1-dioxo-1-benzothiophen-3-yl)-N-methylpropan-1-amine
CID 117196248
2-[6-chloro-3-(5-fluoro-1,1-dioxo-1-benzothiophen-3-yl)-2-methylindol-1-yl]acetic acid
CID 138662377
methyl (2S)-2-amino-3-(1,1-dioxo-1-benzothiophen-3-yl)propanoate
CID 22855677
1-(5-chloro-2-methylphenyl)-2-ethylbutan-1-one
CID 115785580
[(1S)-2-[4-[bis(2-chloroethyl)amino]phenyl]-1-carboxyethyl]azanium chloride
CID 24832839
3-(5-chloro-2-fluorophenyl)-2-hydroxypropanoic acid
CID 83441782

Frequently Asked Questions

What is the IUPAC name of [1-carboxy-2-(5-chloro-1,1-dioxo-1-benzothiophen-3-yl)ethyl]azanium chloride?
The IUPAC name of [1-carboxy-2-(5-chloro-1,1-dioxo-1-benzothiophen-3-yl)ethyl]azanium chloride (CID 5458427) is [1-carboxy-2-(5-chloro-1,1-dioxo-1-benzothiophen-3-yl)ethyl]azanium chloride.
What is the SMILES notation for [1-carboxy-2-(5-chloro-1,1-dioxo-1-benzothiophen-3-yl)ethyl]azanium chloride?
The canonical SMILES for [1-carboxy-2-(5-chloro-1,1-dioxo-1-benzothiophen-3-yl)ethyl]azanium chloride is [Cl-].[NH3+]C(CC1=CS(=O)(=O)c2ccc(Cl)cc21)C(=O)O.
What is the InChIKey of [1-carboxy-2-(5-chloro-1,1-dioxo-1-benzothiophen-3-yl)ethyl]azanium chloride?
The InChIKey is IEGOMEPZISUTIT-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H10ClNO4S.ClH/c12-7-1-2-10-8(4-7)6(5-18(10,16)17)3-9(13)11(14)15;/h1-2,4-5,9H,3,13H2,(H,14,15);1H.
What are the key properties of [1-carboxy-2-(5-chloro-1,1-dioxo-1-benzothiophen-3-yl)ethyl]azanium chloride?
[1-carboxy-2-(5-chloro-1,1-dioxo-1-benzothiophen-3-yl)ethyl]azanium chloride has a molecular weight of 324.19 g/mol, XLogP of -2.44, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [1-carboxy-2-(5-chloro-1,1-dioxo-1-benzothiophen-3-yl)ethyl]azanium chloride is sourced from PubChem (CID 5458427), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).