2-(5-chlorothiophen-2-yl)ethenesulfonyl chloride;tetrabutylazanium;iodide

C22H40Cl2INO2S2 — CID 161325967

IUPAC2-(5-chlorothiophen-2-yl)ethenesulfonyl chloride;tetrabutylazanium;iodide
SMILESCCCC[N+](CCCC)(CCCC)CCCC.O=S(=O)(Cl)C=Cc1ccc(Cl)s1.[I-]
InChIInChI=1S/C16H36N.C6H4Cl2O2S2.HI/c1-5-9-13-17(14-10-6-2,15-11-7-3)16-12-8-4;7-6-2-1-5(11-6)3-4-12(8,9)10;/h5-16H2,1-4H3;1-4H;1H/q+1;;/p-1
InChIKeyDYHQZJMSBPGKFC-UHFFFAOYSA-M
MW612.51 g/mol
LogP4.95
Rot. Bonds14

About 2-(5-chlorothiophen-2-yl)ethenesulfonyl chloride;tetrabutylazanium;iodide

2-(5-chlorothiophen-2-yl)ethenesulfonyl chloride;tetrabutylazanium;iodide (PubChem CID 161325967) has the molecular formula C22H40Cl2INO2S2 and a molecular weight of 612.51 g/mol. Its IUPAC name is 2-(5-chlorothiophen-2-yl)ethenesulfonyl chloride;tetrabutylazanium;iodide.

Molecular Properties

Compound Name2-(5-chlorothiophen-2-yl)ethenesulfonyl chloride;tetrabutylazanium;iodide
PubChem CID161325967
Molecular FormulaC22H40Cl2INO2S2
Molecular Weight612.51 g/mol
Exact Mass611.09
IUPAC Name2-(5-chlorothiophen-2-yl)ethenesulfonyl chloride;tetrabutylazanium;iodide
SMILESCCCC[N+](CCCC)(CCCC)CCCC.O=S(=O)(Cl)C=Cc1ccc(Cl)s1.[I-]
InChIInChI=1S/C16H36N.C6H4Cl2O2S2.HI/c1-5-9-13-17(14-10-6-2,15-11-7-3)16-12-8-4;7-6-2-1-5(11-6)3-4-12(8,9)10;/h5-16H2,1-4H3;1-4H;1H/q+1;;/p-1
InChIKeyDYHQZJMSBPGKFC-UHFFFAOYSA-M
XLogP4.95
TPSA34.14 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds14
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500612.51
LogP ≤ 54.95
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-(5-chlorothiophen-2-yl)ethenesulfonyl chloride;tetrabutylazanium;iodide?
The IUPAC name of 2-(5-chlorothiophen-2-yl)ethenesulfonyl chloride;tetrabutylazanium;iodide (CID 161325967) is 2-(5-chlorothiophen-2-yl)ethenesulfonyl chloride;tetrabutylazanium;iodide.
What is the SMILES notation for 2-(5-chlorothiophen-2-yl)ethenesulfonyl chloride;tetrabutylazanium;iodide?
The canonical SMILES for 2-(5-chlorothiophen-2-yl)ethenesulfonyl chloride;tetrabutylazanium;iodide is CCCC[N+](CCCC)(CCCC)CCCC.O=S(=O)(Cl)C=Cc1ccc(Cl)s1.[I-].
What is the InChIKey of 2-(5-chlorothiophen-2-yl)ethenesulfonyl chloride;tetrabutylazanium;iodide?
The InChIKey is DYHQZJMSBPGKFC-UHFFFAOYSA-M. The full InChI is InChI=1S/C16H36N.C6H4Cl2O2S2.HI/c1-5-9-13-17(14-10-6-2,15-11-7-3)16-12-8-4;7-6-2-1-5(11-6)3-4-12(8,9)10;/h5-16H2,1-4H3;1-4H;1H/q+1;;/p-1.
What are the key properties of 2-(5-chlorothiophen-2-yl)ethenesulfonyl chloride;tetrabutylazanium;iodide?
2-(5-chlorothiophen-2-yl)ethenesulfonyl chloride;tetrabutylazanium;iodide has a molecular weight of 612.51 g/mol, XLogP of 4.95, 14 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(5-chlorothiophen-2-yl)ethenesulfonyl chloride;tetrabutylazanium;iodide is sourced from PubChem (CID 161325967), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).