2-(1,1,3-trioxo-1,2-benzothiazol-2-yl)ethanesulfonyl chloride

C9H8ClNO5S2 — CID 131472183

IUPAC2-(1,1,3-trioxo-1,2-benzothiazol-2-yl)ethanesulfonyl chloride
SMILESO=C1c2ccccc2S(=O)(=O)N1CCS(=O)(=O)Cl
InChIInChI=1S/C9H8ClNO5S2/c10-17(13,14)6-5-11-9(12)7-3-1-2-4-8(7)18(11,15)16/h1-4H,5-6H2
InChIKeyUNZRAMXLFVYILW-UHFFFAOYSA-N
MW309.75 g/mol
LogP0.40
Rot. Bonds3

About 2-(1,1,3-trioxo-1,2-benzothiazol-2-yl)ethanesulfonyl chloride

2-(1,1,3-trioxo-1,2-benzothiazol-2-yl)ethanesulfonyl chloride (PubChem CID 131472183) has the molecular formula C9H8ClNO5S2 and a molecular weight of 309.75 g/mol. Its IUPAC name is 2-(1,1,3-trioxo-1,2-benzothiazol-2-yl)ethanesulfonyl chloride.

Molecular Properties

Compound Name2-(1,1,3-trioxo-1,2-benzothiazol-2-yl)ethanesulfonyl chloride
PubChem CID131472183
Molecular FormulaC9H8ClNO5S2
Molecular Weight309.75 g/mol
Exact Mass308.95
IUPAC Name2-(1,1,3-trioxo-1,2-benzothiazol-2-yl)ethanesulfonyl chloride
SMILESO=C1c2ccccc2S(=O)(=O)N1CCS(=O)(=O)Cl
InChIInChI=1S/C9H8ClNO5S2/c10-17(13,14)6-5-11-9(12)7-3-1-2-4-8(7)18(11,15)16/h1-4H,5-6H2
InChIKeyUNZRAMXLFVYILW-UHFFFAOYSA-N
XLogP0.40
TPSA88.59 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.75
LogP ≤ 50.40
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

2-(5-chloropentyl)-1,1-dioxo-1,2-benzothiazol-3-one
CID 43168516
2-(aminomethyl)-1,1-dioxo-1,2-benzothiazol-3-one
CID 54531950
1,1-dioxo-2-(2-trimethylsilylethyl)-1,2-benzothiazol-3-one
CID 54112946
2-(5-iodopentyl)-1,1-dioxo-1,2-benzothiazol-3-one
CID 147429687
2-(6-bromohexyl)-1,1-dioxo-1,2-benzothiazol-3-one
CID 10736333
2-(3-aminobutyl)-1,1-dioxo-1,2-benzothiazol-3-one
CID 117030066
2-[2-(ethylamino)ethyl]-1,1-dioxo-1,2-benzothiazol-3-one
CID 60672790
4-(1,1,3-trioxo-1,2-benzothiazol-2-yl)butanoic acid
CID 6473224
2-[2-(4-bromophenyl)ethyl]-1,1-dioxo-1,2-benzothiazol-3-one
CID 10316807
ethyl 3-(1,1,3-trioxo-1,2-benzothiazol-2-yl)propanoate
CID 691185
1,1-dioxo-2-[2-[4-(2-phenylethyl)piperazin-1-yl]ethyl]-1,2-benzothiazol-3-one
CID 134143021
2-[2-(2,4-dichlorophenoxy)ethyl]-1,1-dioxo-1,2-benzothiazol-3-one
CID 2417315

Frequently Asked Questions

What is the IUPAC name of 2-(1,1,3-trioxo-1,2-benzothiazol-2-yl)ethanesulfonyl chloride?
The IUPAC name of 2-(1,1,3-trioxo-1,2-benzothiazol-2-yl)ethanesulfonyl chloride (CID 131472183) is 2-(1,1,3-trioxo-1,2-benzothiazol-2-yl)ethanesulfonyl chloride.
What is the SMILES notation for 2-(1,1,3-trioxo-1,2-benzothiazol-2-yl)ethanesulfonyl chloride?
The canonical SMILES for 2-(1,1,3-trioxo-1,2-benzothiazol-2-yl)ethanesulfonyl chloride is O=C1c2ccccc2S(=O)(=O)N1CCS(=O)(=O)Cl.
What is the InChIKey of 2-(1,1,3-trioxo-1,2-benzothiazol-2-yl)ethanesulfonyl chloride?
The InChIKey is UNZRAMXLFVYILW-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H8ClNO5S2/c10-17(13,14)6-5-11-9(12)7-3-1-2-4-8(7)18(11,15)16/h1-4H,5-6H2.
What are the key properties of 2-(1,1,3-trioxo-1,2-benzothiazol-2-yl)ethanesulfonyl chloride?
2-(1,1,3-trioxo-1,2-benzothiazol-2-yl)ethanesulfonyl chloride has a molecular weight of 309.75 g/mol, XLogP of 0.40, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1,1,3-trioxo-1,2-benzothiazol-2-yl)ethanesulfonyl chloride is sourced from PubChem (CID 131472183), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).