2-[cyclohexyl(dimethyl)azaniumyl]ethanesulfonate

C10H21NO3S — CID 4039356

IUPAC2-[cyclohexyl(dimethyl)azaniumyl]ethanesulfonate
SMILESC[N+](C)(CCS(=O)(=O)[O-])C1CCCCC1
InChIInChI=1S/C10H21NO3S/c1-11(2,8-9-15(12,13)14)10-6-4-3-5-7-10/h10H,3-9H2,1-2H3
InChIKeyCJRKTACFZUURRH-UHFFFAOYSA-N
MW235.35 g/mol
LogP0.94
Rot. Bonds4

About 2-[cyclohexyl(dimethyl)azaniumyl]ethanesulfonate

2-[cyclohexyl(dimethyl)azaniumyl]ethanesulfonate (PubChem CID 4039356) has the molecular formula C10H21NO3S and a molecular weight of 235.35 g/mol. Its IUPAC name is 2-[cyclohexyl(dimethyl)azaniumyl]ethanesulfonate.

Molecular Properties

Compound Name2-[cyclohexyl(dimethyl)azaniumyl]ethanesulfonate
PubChem CID4039356
Molecular FormulaC10H21NO3S
Molecular Weight235.35 g/mol
Exact Mass235.12
IUPAC Name2-[cyclohexyl(dimethyl)azaniumyl]ethanesulfonate
SMILESC[N+](C)(CCS(=O)(=O)[O-])C1CCCCC1
InChIInChI=1S/C10H21NO3S/c1-11(2,8-9-15(12,13)14)10-6-4-3-5-7-10/h10H,3-9H2,1-2H3
InChIKeyCJRKTACFZUURRH-UHFFFAOYSA-N
XLogP0.94
TPSA57.20 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500235.35
LogP ≤ 50.94
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_2', '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-[cyclohexyl(dimethyl)azaniumyl]ethanesulfonate?
The IUPAC name of 2-[cyclohexyl(dimethyl)azaniumyl]ethanesulfonate (CID 4039356) is 2-[cyclohexyl(dimethyl)azaniumyl]ethanesulfonate.
What is the SMILES notation for 2-[cyclohexyl(dimethyl)azaniumyl]ethanesulfonate?
The canonical SMILES for 2-[cyclohexyl(dimethyl)azaniumyl]ethanesulfonate is C[N+](C)(CCS(=O)(=O)[O-])C1CCCCC1.
What is the InChIKey of 2-[cyclohexyl(dimethyl)azaniumyl]ethanesulfonate?
The InChIKey is CJRKTACFZUURRH-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H21NO3S/c1-11(2,8-9-15(12,13)14)10-6-4-3-5-7-10/h10H,3-9H2,1-2H3.
What are the key properties of 2-[cyclohexyl(dimethyl)azaniumyl]ethanesulfonate?
2-[cyclohexyl(dimethyl)azaniumyl]ethanesulfonate has a molecular weight of 235.35 g/mol, XLogP of 0.94, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[cyclohexyl(dimethyl)azaniumyl]ethanesulfonate is sourced from PubChem (CID 4039356), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).