2-(cyclohexylamino)ethanesulfonate

C8H16NO3S- — CID 15764082

IUPAC2-(cyclohexylamino)ethanesulfonate
SMILESO=S(=O)([O-])CCNC1CCCCC1
InChIInChI=1S/C8H17NO3S/c10-13(11,12)7-6-9-8-4-2-1-3-5-8/h8-9H,1-7H2,(H,10,11,12)/p-1
InChIKeyMKWKNSIESPFAQN-UHFFFAOYSA-M
MW206.29 g/mol
LogP0.45
Rot. Bonds4

About 2-(cyclohexylamino)ethanesulfonate

2-(cyclohexylamino)ethanesulfonate (PubChem CID 15764082) has the molecular formula C8H16NO3S- and a molecular weight of 206.29 g/mol. Its IUPAC name is 2-(cyclohexylamino)ethanesulfonate.

Molecular Properties

Compound Name2-(cyclohexylamino)ethanesulfonate
PubChem CID15764082
Molecular FormulaC8H16NO3S-
Molecular Weight206.29 g/mol
Exact Mass206.09
IUPAC Name2-(cyclohexylamino)ethanesulfonate
SMILESO=S(=O)([O-])CCNC1CCCCC1
InChIInChI=1S/C8H17NO3S/c10-13(11,12)7-6-9-8-4-2-1-3-5-8/h8-9H,1-7H2,(H,10,11,12)/p-1
InChIKeyMKWKNSIESPFAQN-UHFFFAOYSA-M
XLogP0.45
TPSA69.23 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500206.29
LogP ≤ 50.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 2-(cyclohexylamino)ethanesulfonate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-(cyclohexylamino)ethanesulfonate?
The IUPAC name of 2-(cyclohexylamino)ethanesulfonate (CID 15764082) is 2-(cyclohexylamino)ethanesulfonate.
What is the SMILES notation for 2-(cyclohexylamino)ethanesulfonate?
The canonical SMILES for 2-(cyclohexylamino)ethanesulfonate is O=S(=O)([O-])CCNC1CCCCC1.
What is the InChIKey of 2-(cyclohexylamino)ethanesulfonate?
The InChIKey is MKWKNSIESPFAQN-UHFFFAOYSA-M. The full InChI is InChI=1S/C8H17NO3S/c10-13(11,12)7-6-9-8-4-2-1-3-5-8/h8-9H,1-7H2,(H,10,11,12)/p-1.
What are the key properties of 2-(cyclohexylamino)ethanesulfonate?
2-(cyclohexylamino)ethanesulfonate has a molecular weight of 206.29 g/mol, XLogP of 0.45, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(cyclohexylamino)ethanesulfonate is sourced from PubChem (CID 15764082), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).