cyclohexanesulfonic acid;sulfane;dihydrochloride

C6H16Cl2O3S2 — CID 174267441

IUPACcyclohexanesulfonic acid;sulfane;dihydrochloride
SMILESCl.Cl.O=S(=O)(O)C1CCCCC1.S
InChIInChI=1S/C6H12O3S.2ClH.H2S/c7-10(8,9)6-4-2-1-3-5-6;;;/h6H,1-5H2,(H,7,8,9);2*1H;1H2
InChIKeyMIQAKKWWFPDQEO-UHFFFAOYSA-N
MW271.23 g/mol
LogP2.16
Rot. Bonds1

About cyclohexanesulfonic acid;sulfane;dihydrochloride

cyclohexanesulfonic acid;sulfane;dihydrochloride (PubChem CID 174267441) has the molecular formula C6H16Cl2O3S2 and a molecular weight of 271.23 g/mol. Its IUPAC name is cyclohexanesulfonic acid;sulfane;dihydrochloride.

Molecular Properties

Compound Namecyclohexanesulfonic acid;sulfane;dihydrochloride
PubChem CID174267441
Molecular FormulaC6H16Cl2O3S2
Molecular Weight271.23 g/mol
Exact Mass269.99
IUPAC Namecyclohexanesulfonic acid;sulfane;dihydrochloride
SMILESCl.Cl.O=S(=O)(O)C1CCCCC1.S
InChIInChI=1S/C6H12O3S.2ClH.H2S/c7-10(8,9)6-4-2-1-3-5-6;;;/h6H,1-5H2,(H,7,8,9);2*1H;1H2
InChIKeyMIQAKKWWFPDQEO-UHFFFAOYSA-N
XLogP2.16
TPSA54.37 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500271.23
LogP ≤ 52.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Related Compounds

cyclopentanesulfonic acid
CID 15707015
cyclopropanesulfonic acid
CID 10419166
oxocane-3-sulfonic acid
CID 58892609
3-(3-sulfocyclohexyl)sulfonylcyclohexane-1-sulfonic acid
CID 89040753
cyclohexylcyclohexane;sulfuric acid
CID 67093853
trans-(1S,3S)-3-hydroxycyclohexane-1-sulfonic acid
CID 130964743
5-ethyl-5-methylcyclononane-1-sulfonic acid
CID 91542049
cyclohexylsulfonylformic acid
CID 117036747
cyclooctanesulfonyl iodide
CID 22935862
cycloheptanesulfonyl bromide
CID 22935869
7-methyl-7-(3-methylphosphanylpropyl)cyclotridecane-1-sulfonic acid
CID 88870025
N-(4-hydroxybutyl)cyclohexanesulfonamide
CID 106843941

Frequently Asked Questions

What is the IUPAC name of cyclohexanesulfonic acid;sulfane;dihydrochloride?
The IUPAC name of cyclohexanesulfonic acid;sulfane;dihydrochloride (CID 174267441) is cyclohexanesulfonic acid;sulfane;dihydrochloride.
What is the SMILES notation for cyclohexanesulfonic acid;sulfane;dihydrochloride?
The canonical SMILES for cyclohexanesulfonic acid;sulfane;dihydrochloride is Cl.Cl.O=S(=O)(O)C1CCCCC1.S.
What is the InChIKey of cyclohexanesulfonic acid;sulfane;dihydrochloride?
The InChIKey is MIQAKKWWFPDQEO-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H12O3S.2ClH.H2S/c7-10(8,9)6-4-2-1-3-5-6;;;/h6H,1-5H2,(H,7,8,9);2*1H;1H2.
What are the key properties of cyclohexanesulfonic acid;sulfane;dihydrochloride?
cyclohexanesulfonic acid;sulfane;dihydrochloride has a molecular weight of 271.23 g/mol, XLogP of 2.16, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for cyclohexanesulfonic acid;sulfane;dihydrochloride is sourced from PubChem (CID 174267441), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).