5-(1,1-dioxothiolan-3-yl)sulfonyl-2-ethylbenzenesulfonyl chloride

C12H15ClO6S3 — CID 22692478

IUPAC5-(1,1-dioxothiolan-3-yl)sulfonyl-2-ethylbenzenesulfonyl chloride
SMILESCCc1ccc(S(=O)(=O)C2CCS(=O)(=O)C2)cc1S(=O)(=O)Cl
InChIInChI=1S/C12H15ClO6S3/c1-2-9-3-4-10(7-12(9)22(13,18)19)21(16,17)11-5-6-20(14,15)8-11/h3-4,7,11H,2,5-6,8H2,1H3
InChIKeyNMFPTHDBUXTFSA-UHFFFAOYSA-N
MW386.90 g/mol
LogP1.14
Rot. Bonds4

About 5-(1,1-dioxothiolan-3-yl)sulfonyl-2-ethylbenzenesulfonyl chloride

5-(1,1-dioxothiolan-3-yl)sulfonyl-2-ethylbenzenesulfonyl chloride (PubChem CID 22692478) has the molecular formula C12H15ClO6S3 and a molecular weight of 386.90 g/mol. Its IUPAC name is 5-(1,1-dioxothiolan-3-yl)sulfonyl-2-ethylbenzenesulfonyl chloride.

Molecular Properties

Compound Name5-(1,1-dioxothiolan-3-yl)sulfonyl-2-ethylbenzenesulfonyl chloride
PubChem CID22692478
Molecular FormulaC12H15ClO6S3
Molecular Weight386.90 g/mol
Exact Mass385.97
IUPAC Name5-(1,1-dioxothiolan-3-yl)sulfonyl-2-ethylbenzenesulfonyl chloride
SMILESCCc1ccc(S(=O)(=O)C2CCS(=O)(=O)C2)cc1S(=O)(=O)Cl
InChIInChI=1S/C12H15ClO6S3/c1-2-9-3-4-10(7-12(9)22(13,18)19)21(16,17)11-5-6-20(14,15)8-11/h3-4,7,11H,2,5-6,8H2,1H3
InChIKeyNMFPTHDBUXTFSA-UHFFFAOYSA-N
XLogP1.14
TPSA102.42 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500386.90
LogP ≤ 51.14
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 5-(1,1-dioxothiolan-3-yl)sulfonyl-2-ethylbenzenesulfonyl chloride?
The IUPAC name of 5-(1,1-dioxothiolan-3-yl)sulfonyl-2-ethylbenzenesulfonyl chloride (CID 22692478) is 5-(1,1-dioxothiolan-3-yl)sulfonyl-2-ethylbenzenesulfonyl chloride.
What is the SMILES notation for 5-(1,1-dioxothiolan-3-yl)sulfonyl-2-ethylbenzenesulfonyl chloride?
The canonical SMILES for 5-(1,1-dioxothiolan-3-yl)sulfonyl-2-ethylbenzenesulfonyl chloride is CCc1ccc(S(=O)(=O)C2CCS(=O)(=O)C2)cc1S(=O)(=O)Cl.
What is the InChIKey of 5-(1,1-dioxothiolan-3-yl)sulfonyl-2-ethylbenzenesulfonyl chloride?
The InChIKey is NMFPTHDBUXTFSA-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15ClO6S3/c1-2-9-3-4-10(7-12(9)22(13,18)19)21(16,17)11-5-6-20(14,15)8-11/h3-4,7,11H,2,5-6,8H2,1H3.
What are the key properties of 5-(1,1-dioxothiolan-3-yl)sulfonyl-2-ethylbenzenesulfonyl chloride?
5-(1,1-dioxothiolan-3-yl)sulfonyl-2-ethylbenzenesulfonyl chloride has a molecular weight of 386.90 g/mol, XLogP of 1.14, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(1,1-dioxothiolan-3-yl)sulfonyl-2-ethylbenzenesulfonyl chloride is sourced from PubChem (CID 22692478), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).