2-amino-2-(4-propylcyclohex-2-en-1-yl)ethanesulfonic acid

C11H21NO3S — CID 142982278

IUPAC2-amino-2-(4-propylcyclohex-2-en-1-yl)ethanesulfonic acid
SMILESCCCC1C=CC(C(N)CS(=O)(=O)O)CC1
InChIInChI=1S/C11H21NO3S/c1-2-3-9-4-6-10(7-5-9)11(12)8-16(13,14)15/h4,6,9-11H,2-3,5,7-8,12H2,1H3,(H,13,14,15)
InChIKeyDQPXDDVWORHDTN-UHFFFAOYSA-N
MW247.36 g/mol
LogP1.58
Rot. Bonds5

About 2-amino-2-(4-propylcyclohex-2-en-1-yl)ethanesulfonic acid

2-amino-2-(4-propylcyclohex-2-en-1-yl)ethanesulfonic acid (PubChem CID 142982278) has the molecular formula C11H21NO3S and a molecular weight of 247.36 g/mol. Its IUPAC name is 2-amino-2-(4-propylcyclohex-2-en-1-yl)ethanesulfonic acid.

Molecular Properties

Compound Name2-amino-2-(4-propylcyclohex-2-en-1-yl)ethanesulfonic acid
PubChem CID142982278
Molecular FormulaC11H21NO3S
Molecular Weight247.36 g/mol
Exact Mass247.12
IUPAC Name2-amino-2-(4-propylcyclohex-2-en-1-yl)ethanesulfonic acid
SMILESCCCC1C=CC(C(N)CS(=O)(=O)O)CC1
InChIInChI=1S/C11H21NO3S/c1-2-3-9-4-6-10(7-5-9)11(12)8-16(13,14)15/h4,6,9-11H,2-3,5,7-8,12H2,1H3,(H,13,14,15)
InChIKeyDQPXDDVWORHDTN-UHFFFAOYSA-N
XLogP1.58
TPSA80.39 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500247.36
LogP ≤ 51.58
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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Related Compounds

6-(Aminomethyl)-3,4-dimethylcyclohex-3-ene-1-sulfonic acid
CID 58053048
N-[(2Z)-cyclooct-2-en-1-yl]-4-methylcyclohexane-1-sulfonamide
CID 58760675
N-cyclooct-2-en-1-yl-4-methylcyclohexane-1-sulfonamide
CID 72415444
(Z)-1-amino-3-methylicos-11-ene-2-sulfonic acid
CID 87848448
1-Amino-3-ethenyloctane-2-sulfonic acid
CID 88342291
[(Z)-20-methylhenicos-11-enyl]azanium;4-methylpent-2-ene-1-sulfonate
CID 140043409
6-(Aminomethyl)cyclohex-2-ene-1-sulfonic acid
CID 142833939
2-amino-3-[(2Z,4Z)-hepta-2,4,6-trienyl]cyclohexane-1-sulfonic acid
CID 142982286
2-Methylpropane-1-sulfonic acid;2-prop-1-enyldecan-1-amine
CID 160742768
7-amino-2-(1-aminoethyl)-8-ethyl-4-[(Z)-prop-1-enyl]undecane-1-sulfonic acid
CID 164074737
4-Amino-5-methyldec-1-ene-5-sulfonic acid
CID 174712620
4-(1-Aminoethyl)non-1-ene-4-sulfonic acid
CID 175414911

Frequently Asked Questions

What is the IUPAC name of 2-amino-2-(4-propylcyclohex-2-en-1-yl)ethanesulfonic acid?
The IUPAC name of 2-amino-2-(4-propylcyclohex-2-en-1-yl)ethanesulfonic acid (CID 142982278) is 2-amino-2-(4-propylcyclohex-2-en-1-yl)ethanesulfonic acid.
What is the SMILES notation for 2-amino-2-(4-propylcyclohex-2-en-1-yl)ethanesulfonic acid?
The canonical SMILES for 2-amino-2-(4-propylcyclohex-2-en-1-yl)ethanesulfonic acid is CCCC1C=CC(C(N)CS(=O)(=O)O)CC1.
What is the InChIKey of 2-amino-2-(4-propylcyclohex-2-en-1-yl)ethanesulfonic acid?
The InChIKey is DQPXDDVWORHDTN-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H21NO3S/c1-2-3-9-4-6-10(7-5-9)11(12)8-16(13,14)15/h4,6,9-11H,2-3,5,7-8,12H2,1H3,(H,13,14,15).
What are the key properties of 2-amino-2-(4-propylcyclohex-2-en-1-yl)ethanesulfonic acid?
2-amino-2-(4-propylcyclohex-2-en-1-yl)ethanesulfonic acid has a molecular weight of 247.36 g/mol, XLogP of 1.58, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-2-(4-propylcyclohex-2-en-1-yl)ethanesulfonic acid is sourced from PubChem (CID 142982278), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).