sodium 2-(cyclohexylamino)ethanesulfonate

C8H16NNaO3S — CID 23666805

IUPACsodium 2-(cyclohexylamino)ethanesulfonate
SMILESO=S(=O)([O-])CCNC1CCCCC1.[Na+]
InChIInChI=1S/C8H17NO3S.Na/c10-13(11,12)7-6-9-8-4-2-1-3-5-8;/h8-9H,1-7H2,(H,10,11,12);/q;+1/p-1
InChIKeyTXWKJOVDGFRVOG-UHFFFAOYSA-M
MW229.28 g/mol
LogP-2.54
Rot. Bonds4

About sodium 2-(cyclohexylamino)ethanesulfonate

sodium 2-(cyclohexylamino)ethanesulfonate (PubChem CID 23666805) has the molecular formula C8H16NNaO3S and a molecular weight of 229.28 g/mol. Its IUPAC name is sodium 2-(cyclohexylamino)ethanesulfonate.

Molecular Properties

Compound Namesodium 2-(cyclohexylamino)ethanesulfonate
PubChem CID23666805
Molecular FormulaC8H16NNaO3S
Molecular Weight229.28 g/mol
Exact Mass229.07
IUPAC Namesodium 2-(cyclohexylamino)ethanesulfonate
SMILESO=S(=O)([O-])CCNC1CCCCC1.[Na+]
InChIInChI=1S/C8H17NO3S.Na/c10-13(11,12)7-6-9-8-4-2-1-3-5-8;/h8-9H,1-7H2,(H,10,11,12);/q;+1/p-1
InChIKeyTXWKJOVDGFRVOG-UHFFFAOYSA-M
XLogP-2.54
TPSA69.23 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500229.28
LogP ≤ 5-2.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of sodium 2-(cyclohexylamino)ethanesulfonate?
The IUPAC name of sodium 2-(cyclohexylamino)ethanesulfonate (CID 23666805) is sodium 2-(cyclohexylamino)ethanesulfonate.
What is the SMILES notation for sodium 2-(cyclohexylamino)ethanesulfonate?
The canonical SMILES for sodium 2-(cyclohexylamino)ethanesulfonate is O=S(=O)([O-])CCNC1CCCCC1.[Na+].
What is the InChIKey of sodium 2-(cyclohexylamino)ethanesulfonate?
The InChIKey is TXWKJOVDGFRVOG-UHFFFAOYSA-M. The full InChI is InChI=1S/C8H17NO3S.Na/c10-13(11,12)7-6-9-8-4-2-1-3-5-8;/h8-9H,1-7H2,(H,10,11,12);/q;+1/p-1.
What are the key properties of sodium 2-(cyclohexylamino)ethanesulfonate?
sodium 2-(cyclohexylamino)ethanesulfonate has a molecular weight of 229.28 g/mol, XLogP of -2.54, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for sodium 2-(cyclohexylamino)ethanesulfonate is sourced from PubChem (CID 23666805), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).