2-chlorobenzenesulfinic acid;tetrabutylazanium

C22H41ClNO2S+ — CID 174879776

IUPAC2-chlorobenzenesulfinic acid;tetrabutylazanium
SMILESCCCC[N+](CCCC)(CCCC)CCCC.O=S(O)c1ccccc1Cl
InChIInChI=1S/C16H36N.C6H5ClO2S/c1-5-9-13-17(14-10-6-2,15-11-7-3)16-12-8-4;7-5-3-1-2-4-6(5)10(8)9/h5-16H2,1-4H3;1-4H,(H,8,9)/q+1;
InChIKeyYNQLUZGDDCNEGB-UHFFFAOYSA-N
MW419.10 g/mol
LogP6.92
Rot. Bonds13

About 2-chlorobenzenesulfinic acid;tetrabutylazanium

2-chlorobenzenesulfinic acid;tetrabutylazanium (PubChem CID 174879776) has the molecular formula C22H41ClNO2S+ and a molecular weight of 419.10 g/mol. Its IUPAC name is 2-chlorobenzenesulfinic acid;tetrabutylazanium.

Molecular Properties

Compound Name2-chlorobenzenesulfinic acid;tetrabutylazanium
PubChem CID174879776
Molecular FormulaC22H41ClNO2S+
Molecular Weight419.10 g/mol
Exact Mass418.25
IUPAC Name2-chlorobenzenesulfinic acid;tetrabutylazanium
SMILESCCCC[N+](CCCC)(CCCC)CCCC.O=S(O)c1ccccc1Cl
InChIInChI=1S/C16H36N.C6H5ClO2S/c1-5-9-13-17(14-10-6-2,15-11-7-3)16-12-8-4;7-5-3-1-2-4-6(5)10(8)9/h5-16H2,1-4H3;1-4H,(H,8,9)/q+1;
InChIKeyYNQLUZGDDCNEGB-UHFFFAOYSA-N
XLogP6.92
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds13
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500419.10
LogP ≤ 56.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

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tetrabutylazanium;1,2-xylene
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CID 159793510
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CID 11772529
dichloromethane;tetrabutylazanium;bromide
CID 159516193
1-(2-chlorophenyl)-2-pentylsulfinylethanone
CID 107765619
phenol;tetrabutylazanium;tributyl(methyl)azanium
CID 157234529
tetrabutylazanium;urea;bromide
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CID 159902658

Frequently Asked Questions

What is the IUPAC name of 2-chlorobenzenesulfinic acid;tetrabutylazanium?
The IUPAC name of 2-chlorobenzenesulfinic acid;tetrabutylazanium (CID 174879776) is 2-chlorobenzenesulfinic acid;tetrabutylazanium.
What is the SMILES notation for 2-chlorobenzenesulfinic acid;tetrabutylazanium?
The canonical SMILES for 2-chlorobenzenesulfinic acid;tetrabutylazanium is CCCC[N+](CCCC)(CCCC)CCCC.O=S(O)c1ccccc1Cl.
What is the InChIKey of 2-chlorobenzenesulfinic acid;tetrabutylazanium?
The InChIKey is YNQLUZGDDCNEGB-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H36N.C6H5ClO2S/c1-5-9-13-17(14-10-6-2,15-11-7-3)16-12-8-4;7-5-3-1-2-4-6(5)10(8)9/h5-16H2,1-4H3;1-4H,(H,8,9)/q+1;.
What are the key properties of 2-chlorobenzenesulfinic acid;tetrabutylazanium?
2-chlorobenzenesulfinic acid;tetrabutylazanium has a molecular weight of 419.10 g/mol, XLogP of 6.92, 13 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chlorobenzenesulfinic acid;tetrabutylazanium is sourced from PubChem (CID 174879776), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).