6-(aminomethyl)cyclohex-2-ene-1-sulfonic acid

C7H13NO3S — CID 142833939

IUPAC6-(aminomethyl)cyclohex-2-ene-1-sulfonic acid
SMILESNCC1CCC=CC1S(=O)(=O)O
InChIInChI=1S/C7H13NO3S/c8-5-6-3-1-2-4-7(6)12(9,10)11/h2,4,6-7H,1,3,5,8H2,(H,9,10,11)
InChIKeyYYYXNKYLCSRTSH-UHFFFAOYSA-N
MW191.25 g/mol
LogP0.17
Rot. Bonds2

About 6-(aminomethyl)cyclohex-2-ene-1-sulfonic acid

6-(aminomethyl)cyclohex-2-ene-1-sulfonic acid (PubChem CID 142833939) has the molecular formula C7H13NO3S and a molecular weight of 191.25 g/mol. Its IUPAC name is 6-(aminomethyl)cyclohex-2-ene-1-sulfonic acid.

Molecular Properties

Compound Name6-(aminomethyl)cyclohex-2-ene-1-sulfonic acid
PubChem CID142833939
Molecular FormulaC7H13NO3S
Molecular Weight191.25 g/mol
Exact Mass191.06
IUPAC Name6-(aminomethyl)cyclohex-2-ene-1-sulfonic acid
SMILESNCC1CCC=CC1S(=O)(=O)O
InChIInChI=1S/C7H13NO3S/c8-5-6-3-1-2-4-7(6)12(9,10)11/h2,4,6-7H,1,3,5,8H2,(H,9,10,11)
InChIKeyYYYXNKYLCSRTSH-UHFFFAOYSA-N
XLogP0.17
TPSA80.39 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500191.25
LogP ≤ 50.17
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'}

Analyze 6-(aminomethyl)cyclohex-2-ene-1-sulfonic acid with MolForge

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

Launch Full Analysis

Related Compounds

2,3,3a,4,5,7a-Hexahydro-1,2-benzothiazole 1,1-dioxide
CID 53914528
(Z)-1-amino-3-methylicos-11-ene-2-sulfonic acid
CID 87848448
4-Aminocyclohex-2-ene-1-sulfonic acid
CID 89546702
5-(Aminomethyl)cyclohex-2-ene-1-sulfonamide
CID 132094592
2-Amino-2-cyclohexa-2,4-dien-1-ylethanesulfonic acid
CID 142982260
2-Amino-2-(4-propylcyclohex-2-en-1-yl)ethanesulfonic acid
CID 142982278
N-(cyclohex-3-en-1-ylmethyl)ethanesulfonamide
CID 61808806
N-(cyclohex-3-en-1-ylmethyl)propane-2-sulfonamide
CID 61808807
N-(cyclohex-3-en-1-ylmethyl)propane-1-sulfonamide
CID 61808808
N-(cyclohex-3-en-1-ylmethyl)methanesulfonamide
CID 61808810
1-cyano-N-(cyclohex-3-en-1-ylmethyl)methanesulfonamide
CID 103850356
1-Amino-3-prop-2-enylhex-5-ene-2-sulfonic acid
CID 126616063

Frequently Asked Questions

What is the IUPAC name of 6-(aminomethyl)cyclohex-2-ene-1-sulfonic acid?
The IUPAC name of 6-(aminomethyl)cyclohex-2-ene-1-sulfonic acid (CID 142833939) is 6-(aminomethyl)cyclohex-2-ene-1-sulfonic acid.
What is the SMILES notation for 6-(aminomethyl)cyclohex-2-ene-1-sulfonic acid?
The canonical SMILES for 6-(aminomethyl)cyclohex-2-ene-1-sulfonic acid is NCC1CCC=CC1S(=O)(=O)O.
What is the InChIKey of 6-(aminomethyl)cyclohex-2-ene-1-sulfonic acid?
The InChIKey is YYYXNKYLCSRTSH-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H13NO3S/c8-5-6-3-1-2-4-7(6)12(9,10)11/h2,4,6-7H,1,3,5,8H2,(H,9,10,11).
What are the key properties of 6-(aminomethyl)cyclohex-2-ene-1-sulfonic acid?
6-(aminomethyl)cyclohex-2-ene-1-sulfonic acid has a molecular weight of 191.25 g/mol, XLogP of 0.17, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(aminomethyl)cyclohex-2-ene-1-sulfonic acid is sourced from PubChem (CID 142833939), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).