2-(cyclohex-3-en-1-ylamino)ethanesulfonic acid

C8H15NO3S — CID 129037256

IUPAC2-(cyclohex-3-en-1-ylamino)ethanesulfonic acid
SMILESO=S(=O)(O)CCNC1CC=CCC1
InChIInChI=1S/C8H15NO3S/c10-13(11,12)7-6-9-8-4-2-1-3-5-8/h1-2,8-9H,3-7H2,(H,10,11,12)
InChIKeyHULRHYJQNHZYBW-UHFFFAOYSA-N
MW205.28 g/mol
LogP0.57
Rot. Bonds4

About 2-(cyclohex-3-en-1-ylamino)ethanesulfonic acid

2-(cyclohex-3-en-1-ylamino)ethanesulfonic acid (PubChem CID 129037256) has the molecular formula C8H15NO3S and a molecular weight of 205.28 g/mol. Its IUPAC name is 2-(cyclohex-3-en-1-ylamino)ethanesulfonic acid.

Molecular Properties

Compound Name2-(cyclohex-3-en-1-ylamino)ethanesulfonic acid
PubChem CID129037256
Molecular FormulaC8H15NO3S
Molecular Weight205.28 g/mol
Exact Mass205.08
IUPAC Name2-(cyclohex-3-en-1-ylamino)ethanesulfonic acid
SMILESO=S(=O)(O)CCNC1CC=CCC1
InChIInChI=1S/C8H15NO3S/c10-13(11,12)7-6-9-8-4-2-1-3-5-8/h1-2,8-9H,3-7H2,(H,10,11,12)
InChIKeyHULRHYJQNHZYBW-UHFFFAOYSA-N
XLogP0.57
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500205.28
LogP ≤ 50.57
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', '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-(cyclohex-3-en-1-ylamino)ethanesulfonic acid?
The IUPAC name of 2-(cyclohex-3-en-1-ylamino)ethanesulfonic acid (CID 129037256) is 2-(cyclohex-3-en-1-ylamino)ethanesulfonic acid.
What is the SMILES notation for 2-(cyclohex-3-en-1-ylamino)ethanesulfonic acid?
The canonical SMILES for 2-(cyclohex-3-en-1-ylamino)ethanesulfonic acid is O=S(=O)(O)CCNC1CC=CCC1.
What is the InChIKey of 2-(cyclohex-3-en-1-ylamino)ethanesulfonic acid?
The InChIKey is HULRHYJQNHZYBW-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H15NO3S/c10-13(11,12)7-6-9-8-4-2-1-3-5-8/h1-2,8-9H,3-7H2,(H,10,11,12).
What are the key properties of 2-(cyclohex-3-en-1-ylamino)ethanesulfonic acid?
2-(cyclohex-3-en-1-ylamino)ethanesulfonic acid has a molecular weight of 205.28 g/mol, XLogP of 0.57, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(cyclohex-3-en-1-ylamino)ethanesulfonic acid is sourced from PubChem (CID 129037256), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).