3-(trioxidanylsulfanyl)cyclohexane-1-sulfonic acid

C6H12O6S2 — CID 140535466

IUPAC3-(trioxidanylsulfanyl)cyclohexane-1-sulfonic acid
SMILESO=S(=O)(O)C1CCCC(SOOO)C1
InChIInChI=1S/C6H12O6S2/c7-11-12-13-5-2-1-3-6(4-5)14(8,9)10/h5-7H,1-4H2,(H,8,9,10)
InChIKeyBRSYSHIGCMPXMO-UHFFFAOYSA-N
MW244.29 g/mol
LogP1.25
Rot. Bonds4

About 3-(trioxidanylsulfanyl)cyclohexane-1-sulfonic acid

3-(trioxidanylsulfanyl)cyclohexane-1-sulfonic acid (PubChem CID 140535466) has the molecular formula C6H12O6S2 and a molecular weight of 244.29 g/mol. Its IUPAC name is 3-(trioxidanylsulfanyl)cyclohexane-1-sulfonic acid.

Molecular Properties

Compound Name3-(trioxidanylsulfanyl)cyclohexane-1-sulfonic acid
PubChem CID140535466
Molecular FormulaC6H12O6S2
Molecular Weight244.29 g/mol
Exact Mass244.01
IUPAC Name3-(trioxidanylsulfanyl)cyclohexane-1-sulfonic acid
SMILESO=S(=O)(O)C1CCCC(SOOO)C1
InChIInChI=1S/C6H12O6S2/c7-11-12-13-5-2-1-3-6(4-5)14(8,9)10/h5-7H,1-4H2,(H,8,9,10)
InChIKeyBRSYSHIGCMPXMO-UHFFFAOYSA-N
XLogP1.25
TPSA93.06 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500244.29
LogP ≤ 51.25
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'peroxide', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}, {'alert_name': 'sulfur_oxygen_single_bond', 'substructure': 'N/A'}

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Related Compounds

3-(3-sulfocyclohexyl)sulfonylcyclohexane-1-sulfonic acid
CID 89040753
trans-(1S,3S)-3-hydroxycyclohexane-1-sulfonic acid
CID 130964743
cyclopentanesulfonic acid
CID 15707015
cyclohexanesulfonic acid;sulfane;dihydrochloride
CID 174267441
cyclopropanesulfonic acid
CID 10419166
3-ethylcyclopentane-1-sulfonic acid
CID 146965844
1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene-1,6-disulfonic acid
CID 22762071
2-(3-methylsulfonylcyclohexyl)sulfanylpropan-1-ol
CID 115918914
(3-ethylcyclopentyl)methanesulfonic acid;[3-(trioxidanylsulfanylmethyl)cyclopentyl]methanesulfonic acid
CID 162292806
hydroperoxysulfanylcyclopentane
CID 163690413
oxocane-3-sulfonic acid
CID 58892609
cyclohexylcyclohexane;sulfuric acid
CID 67093853

Frequently Asked Questions

What is the IUPAC name of 3-(trioxidanylsulfanyl)cyclohexane-1-sulfonic acid?
The IUPAC name of 3-(trioxidanylsulfanyl)cyclohexane-1-sulfonic acid (CID 140535466) is 3-(trioxidanylsulfanyl)cyclohexane-1-sulfonic acid.
What is the SMILES notation for 3-(trioxidanylsulfanyl)cyclohexane-1-sulfonic acid?
The canonical SMILES for 3-(trioxidanylsulfanyl)cyclohexane-1-sulfonic acid is O=S(=O)(O)C1CCCC(SOOO)C1.
What is the InChIKey of 3-(trioxidanylsulfanyl)cyclohexane-1-sulfonic acid?
The InChIKey is BRSYSHIGCMPXMO-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H12O6S2/c7-11-12-13-5-2-1-3-6(4-5)14(8,9)10/h5-7H,1-4H2,(H,8,9,10).
What are the key properties of 3-(trioxidanylsulfanyl)cyclohexane-1-sulfonic acid?
3-(trioxidanylsulfanyl)cyclohexane-1-sulfonic acid has a molecular weight of 244.29 g/mol, XLogP of 1.25, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(trioxidanylsulfanyl)cyclohexane-1-sulfonic acid is sourced from PubChem (CID 140535466), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).