2-(cyclohexylmethylazaniumyl)ethanesulfonate

C9H19NO3S — CID 152757612

IUPAC2-(cyclohexylmethylazaniumyl)ethanesulfonate
SMILESO=S(=O)([O-])CC[NH2+]CC1CCCCC1
InChIInChI=1S/C9H19NO3S/c11-14(12,13)7-6-10-8-9-4-2-1-3-5-9/h9-10H,1-8H2,(H,11,12,13)
InChIKeyUMTSMLKBBCGVNJ-UHFFFAOYSA-N
MW221.32 g/mol
LogP-0.32
Rot. Bonds5

About 2-(cyclohexylmethylazaniumyl)ethanesulfonate

2-(cyclohexylmethylazaniumyl)ethanesulfonate (PubChem CID 152757612) has the molecular formula C9H19NO3S and a molecular weight of 221.32 g/mol. Its IUPAC name is 2-(cyclohexylmethylazaniumyl)ethanesulfonate.

Molecular Properties

Compound Name2-(cyclohexylmethylazaniumyl)ethanesulfonate
PubChem CID152757612
Molecular FormulaC9H19NO3S
Molecular Weight221.32 g/mol
Exact Mass221.11
IUPAC Name2-(cyclohexylmethylazaniumyl)ethanesulfonate
SMILESO=S(=O)([O-])CC[NH2+]CC1CCCCC1
InChIInChI=1S/C9H19NO3S/c11-14(12,13)7-6-10-8-9-4-2-1-3-5-9/h9-10H,1-8H2,(H,11,12,13)
InChIKeyUMTSMLKBBCGVNJ-UHFFFAOYSA-N
XLogP-0.32
TPSA73.81 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500221.32
LogP ≤ 5-0.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

4-(2-Sulfosulfanylethylamino)butylcyclohexane
CID 100696
Ethanethiol, 2-(3-cyclohexylpropyl)amino-, hydrogen sulfate (ester)
CID 210274
1-Thia-4-azaspiro[5.5]undecane, 1,1-dioxide
CID 71755714
Ethanethiol, 2-(cyclohexylmethyl)amino-, hydrogen sulfate (ester)
CID 210271
Ethanethiol, 2-(2-cyclohexylethyl)amino-, hydrogen sulfate (ester)
CID 210272
Ethanethiol, 2-(4-cyclohexylbutyl)amino-, hydrogen sulfate (ester), sodium salt, hydrate
CID 23663470
Trans-(4-(methylamino)cyclohexyl)methanesulfonic acid
CID 130297570
2-[(Cyclohexylmethyl)amino]ethanesulfonic Acid
CID 66553101
2-((2-Ethylhexyl)amino)ethanesulphonic acid
CID 3023955
(2R)-3-(cyclohexylmethylamino)-2-fluoropropane-1-sulfonic acid
CID 58691855
3-(Cyclohexylmethylamino)-1,1-difluoropropane-1-sulfonic acid
CID 58691921
(2S)-3-(cyclohexylmethylamino)-2-fluoropropane-1-sulfonic acid
CID 58691926

Frequently Asked Questions

What is the IUPAC name of 2-(cyclohexylmethylazaniumyl)ethanesulfonate?
The IUPAC name of 2-(cyclohexylmethylazaniumyl)ethanesulfonate (CID 152757612) is 2-(cyclohexylmethylazaniumyl)ethanesulfonate.
What is the SMILES notation for 2-(cyclohexylmethylazaniumyl)ethanesulfonate?
The canonical SMILES for 2-(cyclohexylmethylazaniumyl)ethanesulfonate is O=S(=O)([O-])CC[NH2+]CC1CCCCC1.
What is the InChIKey of 2-(cyclohexylmethylazaniumyl)ethanesulfonate?
The InChIKey is UMTSMLKBBCGVNJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H19NO3S/c11-14(12,13)7-6-10-8-9-4-2-1-3-5-9/h9-10H,1-8H2,(H,11,12,13).
What are the key properties of 2-(cyclohexylmethylazaniumyl)ethanesulfonate?
2-(cyclohexylmethylazaniumyl)ethanesulfonate has a molecular weight of 221.32 g/mol, XLogP of -0.32, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(cyclohexylmethylazaniumyl)ethanesulfonate is sourced from PubChem (CID 152757612), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).