2-(cyclohexylazaniumyl)ethanesulfonate

C8H17NO3S — CID 3852474

IUPAC2-(cyclohexylazaniumyl)ethanesulfonate
SMILESO=S(=O)([O-])CC[NH2+]C1CCCCC1
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)
InChIKeyMKWKNSIESPFAQN-UHFFFAOYSA-N
MW207.29 g/mol
LogP-0.57
Rot. Bonds4

About 2-(cyclohexylazaniumyl)ethanesulfonate

2-(cyclohexylazaniumyl)ethanesulfonate (PubChem CID 3852474) has the molecular formula C8H17NO3S and a molecular weight of 207.29 g/mol. Its IUPAC name is 2-(cyclohexylazaniumyl)ethanesulfonate.

Molecular Properties

Compound Name2-(cyclohexylazaniumyl)ethanesulfonate
PubChem CID3852474
Molecular FormulaC8H17NO3S
Molecular Weight207.29 g/mol
Exact Mass207.09
IUPAC Name2-(cyclohexylazaniumyl)ethanesulfonate
SMILESO=S(=O)([O-])CC[NH2+]C1CCCCC1
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)
InChIKeyMKWKNSIESPFAQN-UHFFFAOYSA-N
XLogP-0.57
TPSA73.81 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500207.29
LogP ≤ 5-0.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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 2-(cyclohexylazaniumyl)ethanesulfonate?
The IUPAC name of 2-(cyclohexylazaniumyl)ethanesulfonate (CID 3852474) is 2-(cyclohexylazaniumyl)ethanesulfonate.
What is the SMILES notation for 2-(cyclohexylazaniumyl)ethanesulfonate?
The canonical SMILES for 2-(cyclohexylazaniumyl)ethanesulfonate is O=S(=O)([O-])CC[NH2+]C1CCCCC1.
What is the InChIKey of 2-(cyclohexylazaniumyl)ethanesulfonate?
The InChIKey is MKWKNSIESPFAQN-UHFFFAOYSA-N. 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).
What are the key properties of 2-(cyclohexylazaniumyl)ethanesulfonate?
2-(cyclohexylazaniumyl)ethanesulfonate has a molecular weight of 207.29 g/mol, XLogP of -0.57, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(cyclohexylazaniumyl)ethanesulfonate is sourced from PubChem (CID 3852474), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).