cyclohexylmethanedisulfonic acid

C7H14O6S2 — CID 151464619

IUPACcyclohexylmethanedisulfonic acid
SMILESO=S(=O)(O)C(C1CCCCC1)S(=O)(=O)O
InChIInChI=1S/C7H14O6S2/c8-14(9,10)7(15(11,12)13)6-4-2-1-3-5-6/h6-7H,1-5H2,(H,8,9,10)(H,11,12,13)
InChIKeyPJENABZJOPJDNM-UHFFFAOYSA-N
MW258.32 g/mol
LogP0.67
Rot. Bonds3

About cyclohexylmethanedisulfonic acid

cyclohexylmethanedisulfonic acid (PubChem CID 151464619) has the molecular formula C7H14O6S2 and a molecular weight of 258.32 g/mol. Its IUPAC name is cyclohexylmethanedisulfonic acid.

Molecular Properties

Compound Namecyclohexylmethanedisulfonic acid
PubChem CID151464619
Molecular FormulaC7H14O6S2
Molecular Weight258.32 g/mol
Exact Mass258.02
IUPAC Namecyclohexylmethanedisulfonic acid
SMILESO=S(=O)(O)C(C1CCCCC1)S(=O)(=O)O
InChIInChI=1S/C7H14O6S2/c8-14(9,10)7(15(11,12)13)6-4-2-1-3-5-6/h6-7H,1-5H2,(H,8,9,10)(H,11,12,13)
InChIKeyPJENABZJOPJDNM-UHFFFAOYSA-N
XLogP0.67
TPSA108.74 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500258.32
LogP ≤ 50.67
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

cyclohexyl(hydroxy)methanesulfonic acid
CID 24965327
alpha-Hydroxy-cyclohexanemethanesulfonic acid sodium salt
CID 71748844
[(1S)-1-cyclohexylethyl] hydrogen sulfate
CID 101191225
2-cycloheptyl-2-hydroxyethanesulfonic acid
CID 115033560
1-(cycloheptylamino)ethanesulfonic acid
CID 147502327
cyclohexylcyclohexane;sulfuric acid
CID 67093853
1-cyclohexyl-2-cyclopentylethane-1,2-diol
CID 103459295
sodium cycloheptyl(hydroxy)methanesulfonate
CID 103574480
cyclononylsulfamic acid
CID 67135870
1-bromoethylcyclododecane
CID 66471074
[amino(sulfosulfanyl)methyl]cyclopentane
CID 21127260
1-cyano-2-cyclohexylethanesulfonic acid
CID 139523517

Frequently Asked Questions

What is the IUPAC name of cyclohexylmethanedisulfonic acid?
The IUPAC name of cyclohexylmethanedisulfonic acid (CID 151464619) is cyclohexylmethanedisulfonic acid.
What is the SMILES notation for cyclohexylmethanedisulfonic acid?
The canonical SMILES for cyclohexylmethanedisulfonic acid is O=S(=O)(O)C(C1CCCCC1)S(=O)(=O)O.
What is the InChIKey of cyclohexylmethanedisulfonic acid?
The InChIKey is PJENABZJOPJDNM-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H14O6S2/c8-14(9,10)7(15(11,12)13)6-4-2-1-3-5-6/h6-7H,1-5H2,(H,8,9,10)(H,11,12,13).
What are the key properties of cyclohexylmethanedisulfonic acid?
cyclohexylmethanedisulfonic acid has a molecular weight of 258.32 g/mol, XLogP of 0.67, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for cyclohexylmethanedisulfonic acid is sourced from PubChem (CID 151464619), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).