2-(cyclohexylmethylamino)ethanesulfonic acid

C9H19NO3S — CID 66553101

IUPAC2-(cyclohexylmethylamino)ethanesulfonic acid
SMILESO=S(=O)(O)CCNCC1CCCCC1
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
LogP1.04
Rot. Bonds5

About 2-(cyclohexylmethylamino)ethanesulfonic acid

2-(cyclohexylmethylamino)ethanesulfonic acid (PubChem CID 66553101) has the molecular formula C9H19NO3S and a molecular weight of 221.32 g/mol. Its IUPAC name is 2-(cyclohexylmethylamino)ethanesulfonic acid.

Molecular Properties

Compound Name2-(cyclohexylmethylamino)ethanesulfonic acid
PubChem CID66553101
Molecular FormulaC9H19NO3S
Molecular Weight221.32 g/mol
Exact Mass221.11
IUPAC Name2-(cyclohexylmethylamino)ethanesulfonic acid
SMILESO=S(=O)(O)CCNCC1CCCCC1
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
XLogP1.04
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500221.32
LogP ≤ 51.04
H-Bond Donors ≤ 52
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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Frequently Asked Questions

What is the IUPAC name of 2-(cyclohexylmethylamino)ethanesulfonic acid?
The IUPAC name of 2-(cyclohexylmethylamino)ethanesulfonic acid (CID 66553101) is 2-(cyclohexylmethylamino)ethanesulfonic acid.
What is the SMILES notation for 2-(cyclohexylmethylamino)ethanesulfonic acid?
The canonical SMILES for 2-(cyclohexylmethylamino)ethanesulfonic acid is O=S(=O)(O)CCNCC1CCCCC1.
What is the InChIKey of 2-(cyclohexylmethylamino)ethanesulfonic acid?
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-(cyclohexylmethylamino)ethanesulfonic acid?
2-(cyclohexylmethylamino)ethanesulfonic acid has a molecular weight of 221.32 g/mol, XLogP of 1.04, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(cyclohexylmethylamino)ethanesulfonic acid is sourced from PubChem (CID 66553101), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).