2-(2-methylcyclohexyl)oxysulfonylethanesulfonic acid

C9H18O6S2 — CID 151045812

IUPAC2-(2-methylcyclohexyl)oxysulfonylethanesulfonic acid
SMILESCC1CCCCC1OS(=O)(=O)CCS(=O)(=O)O
InChIInChI=1S/C9H18O6S2/c1-8-4-2-3-5-9(8)15-17(13,14)7-6-16(10,11)12/h8-9H,2-7H2,1H3,(H,10,11,12)
InChIKeyMDBDPJRSANJTTF-UHFFFAOYSA-N
MW286.37 g/mol
LogP0.80
Rot. Bonds5

About 2-(2-methylcyclohexyl)oxysulfonylethanesulfonic acid

2-(2-methylcyclohexyl)oxysulfonylethanesulfonic acid (PubChem CID 151045812) has the molecular formula C9H18O6S2 and a molecular weight of 286.37 g/mol. Its IUPAC name is 2-(2-methylcyclohexyl)oxysulfonylethanesulfonic acid.

Molecular Properties

Compound Name2-(2-methylcyclohexyl)oxysulfonylethanesulfonic acid
PubChem CID151045812
Molecular FormulaC9H18O6S2
Molecular Weight286.37 g/mol
Exact Mass286.05
IUPAC Name2-(2-methylcyclohexyl)oxysulfonylethanesulfonic acid
SMILESCC1CCCCC1OS(=O)(=O)CCS(=O)(=O)O
InChIInChI=1S/C9H18O6S2/c1-8-4-2-3-5-9(8)15-17(13,14)7-6-16(10,11)12/h8-9H,2-7H2,1H3,(H,10,11,12)
InChIKeyMDBDPJRSANJTTF-UHFFFAOYSA-N
XLogP0.80
TPSA97.74 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.37
LogP ≤ 50.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-(2-methylcyclohexyl)oxysulfonylethanesulfonic acid?
The IUPAC name of 2-(2-methylcyclohexyl)oxysulfonylethanesulfonic acid (CID 151045812) is 2-(2-methylcyclohexyl)oxysulfonylethanesulfonic acid.
What is the SMILES notation for 2-(2-methylcyclohexyl)oxysulfonylethanesulfonic acid?
The canonical SMILES for 2-(2-methylcyclohexyl)oxysulfonylethanesulfonic acid is CC1CCCCC1OS(=O)(=O)CCS(=O)(=O)O.
What is the InChIKey of 2-(2-methylcyclohexyl)oxysulfonylethanesulfonic acid?
The InChIKey is MDBDPJRSANJTTF-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H18O6S2/c1-8-4-2-3-5-9(8)15-17(13,14)7-6-16(10,11)12/h8-9H,2-7H2,1H3,(H,10,11,12).
What are the key properties of 2-(2-methylcyclohexyl)oxysulfonylethanesulfonic acid?
2-(2-methylcyclohexyl)oxysulfonylethanesulfonic acid has a molecular weight of 286.37 g/mol, XLogP of 0.80, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-methylcyclohexyl)oxysulfonylethanesulfonic acid is sourced from PubChem (CID 151045812), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).