3-(3-sulfocyclohexyl)sulfonylcyclohexane-1-sulfonic acid

C12H22O8S3 — CID 89040753

IUPAC3-(3-sulfocyclohexyl)sulfonylcyclohexane-1-sulfonic acid
SMILESO=S(=O)(O)C1CCCC(S(=O)(=O)C2CCCC(S(=O)(=O)O)C2)C1
InChIInChI=1S/C12H22O8S3/c13-21(14,9-3-1-5-11(7-9)22(15,16)17)10-4-2-6-12(8-10)23(18,19)20/h9-12H,1-8H2,(H,15,16,17)(H,18,19,20)
InChIKeyTYNWBQGIKSPQKE-UHFFFAOYSA-N
MW390.50 g/mol
LogP0.80
Rot. Bonds4

About 3-(3-sulfocyclohexyl)sulfonylcyclohexane-1-sulfonic acid

3-(3-sulfocyclohexyl)sulfonylcyclohexane-1-sulfonic acid (PubChem CID 89040753) has the molecular formula C12H22O8S3 and a molecular weight of 390.50 g/mol. Its IUPAC name is 3-(3-sulfocyclohexyl)sulfonylcyclohexane-1-sulfonic acid.

Molecular Properties

Compound Name3-(3-sulfocyclohexyl)sulfonylcyclohexane-1-sulfonic acid
PubChem CID89040753
Molecular FormulaC12H22O8S3
Molecular Weight390.50 g/mol
Exact Mass390.05
IUPAC Name3-(3-sulfocyclohexyl)sulfonylcyclohexane-1-sulfonic acid
SMILESO=S(=O)(O)C1CCCC(S(=O)(=O)C2CCCC(S(=O)(=O)O)C2)C1
InChIInChI=1S/C12H22O8S3/c13-21(14,9-3-1-5-11(7-9)22(15,16)17)10-4-2-6-12(8-10)23(18,19)20/h9-12H,1-8H2,(H,15,16,17)(H,18,19,20)
InChIKeyTYNWBQGIKSPQKE-UHFFFAOYSA-N
XLogP0.80
TPSA142.88 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500390.50
LogP ≤ 50.80
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

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-(trioxidanylsulfanyl)cyclohexane-1-sulfonic acid
CID 140535466
3-ethylcyclopentane-1-sulfonic acid
CID 146965844
1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene-1,6-disulfonic acid
CID 22762071
5-(3-hydroxy-4-methylcyclohexyl)sulfonyl-2-methylcyclohexan-1-ol
CID 140519074
4-[(1R)-3,4-dimethylcyclohexyl]sulfonyl-1,2-dimethylcyclohexane
CID 166684232
N-methyl-3-(3-methylcyclohexyl)sulfonylcyclohexan-1-amine
CID 64717554
4-(3-methylcyclohexyl)sulfonylcyclohexan-1-amine
CID 55115171
oxocane-3-sulfonic acid
CID 58892609

Frequently Asked Questions

What is the IUPAC name of 3-(3-sulfocyclohexyl)sulfonylcyclohexane-1-sulfonic acid?
The IUPAC name of 3-(3-sulfocyclohexyl)sulfonylcyclohexane-1-sulfonic acid (CID 89040753) is 3-(3-sulfocyclohexyl)sulfonylcyclohexane-1-sulfonic acid.
What is the SMILES notation for 3-(3-sulfocyclohexyl)sulfonylcyclohexane-1-sulfonic acid?
The canonical SMILES for 3-(3-sulfocyclohexyl)sulfonylcyclohexane-1-sulfonic acid is O=S(=O)(O)C1CCCC(S(=O)(=O)C2CCCC(S(=O)(=O)O)C2)C1.
What is the InChIKey of 3-(3-sulfocyclohexyl)sulfonylcyclohexane-1-sulfonic acid?
The InChIKey is TYNWBQGIKSPQKE-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H22O8S3/c13-21(14,9-3-1-5-11(7-9)22(15,16)17)10-4-2-6-12(8-10)23(18,19)20/h9-12H,1-8H2,(H,15,16,17)(H,18,19,20).
What are the key properties of 3-(3-sulfocyclohexyl)sulfonylcyclohexane-1-sulfonic acid?
3-(3-sulfocyclohexyl)sulfonylcyclohexane-1-sulfonic acid has a molecular weight of 390.50 g/mol, XLogP of 0.80, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-sulfocyclohexyl)sulfonylcyclohexane-1-sulfonic acid is sourced from PubChem (CID 89040753), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).