2-amino-3-[(2Z,4Z)-hepta-2,4,6-trienyl]cyclohexane-1-sulfonic acid

C13H21NO3S — CID 142982286

IUPAC2-amino-3-[(2Z,4Z)-hepta-2,4,6-trienyl]cyclohexane-1-sulfonic acid
SMILESC=C/C=C\C=C/CC1CCCC(S(=O)(=O)O)C1N
InChIInChI=1S/C13H21NO3S/c1-2-3-4-5-6-8-11-9-7-10-12(13(11)14)18(15,16)17/h2-6,11-13H,1,7-10,14H2,(H,15,16,17)/b4-3-,6-5-
InChIKeyYOOWHSWKSJQZDM-OUPQRBNQSA-N
MW271.38 g/mol
LogP2.06
Rot. Bonds5

About 2-amino-3-[(2Z,4Z)-hepta-2,4,6-trienyl]cyclohexane-1-sulfonic acid

2-amino-3-[(2Z,4Z)-hepta-2,4,6-trienyl]cyclohexane-1-sulfonic acid (PubChem CID 142982286) has the molecular formula C13H21NO3S and a molecular weight of 271.38 g/mol. Its IUPAC name is 2-amino-3-[(2Z,4Z)-hepta-2,4,6-trienyl]cyclohexane-1-sulfonic acid.

Molecular Properties

Compound Name2-amino-3-[(2Z,4Z)-hepta-2,4,6-trienyl]cyclohexane-1-sulfonic acid
PubChem CID142982286
Molecular FormulaC13H21NO3S
Molecular Weight271.38 g/mol
Exact Mass271.12
IUPAC Name2-amino-3-[(2Z,4Z)-hepta-2,4,6-trienyl]cyclohexane-1-sulfonic acid
SMILESC=C/C=C\C=C/CC1CCCC(S(=O)(=O)O)C1N
InChIInChI=1S/C13H21NO3S/c1-2-3-4-5-6-8-11-9-7-10-12(13(11)14)18(15,16)17/h2-6,11-13H,1,7-10,14H2,(H,15,16,17)/b4-3-,6-5-
InChIKeyYOOWHSWKSJQZDM-OUPQRBNQSA-N
XLogP2.06
TPSA80.39 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500271.38
LogP ≤ 52.06
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-Amino-2-(4-propylcyclohex-2-en-1-yl)ethanesulfonic acid
CID 142982278

Frequently Asked Questions

What is the IUPAC name of 2-amino-3-[(2Z,4Z)-hepta-2,4,6-trienyl]cyclohexane-1-sulfonic acid?
The IUPAC name of 2-amino-3-[(2Z,4Z)-hepta-2,4,6-trienyl]cyclohexane-1-sulfonic acid (CID 142982286) is 2-amino-3-[(2Z,4Z)-hepta-2,4,6-trienyl]cyclohexane-1-sulfonic acid.
What is the SMILES notation for 2-amino-3-[(2Z,4Z)-hepta-2,4,6-trienyl]cyclohexane-1-sulfonic acid?
The canonical SMILES for 2-amino-3-[(2Z,4Z)-hepta-2,4,6-trienyl]cyclohexane-1-sulfonic acid is C=C/C=C\C=C/CC1CCCC(S(=O)(=O)O)C1N.
What is the InChIKey of 2-amino-3-[(2Z,4Z)-hepta-2,4,6-trienyl]cyclohexane-1-sulfonic acid?
The InChIKey is YOOWHSWKSJQZDM-OUPQRBNQSA-N. The full InChI is InChI=1S/C13H21NO3S/c1-2-3-4-5-6-8-11-9-7-10-12(13(11)14)18(15,16)17/h2-6,11-13H,1,7-10,14H2,(H,15,16,17)/b4-3-,6-5-.
What are the key properties of 2-amino-3-[(2Z,4Z)-hepta-2,4,6-trienyl]cyclohexane-1-sulfonic acid?
2-amino-3-[(2Z,4Z)-hepta-2,4,6-trienyl]cyclohexane-1-sulfonic acid has a molecular weight of 271.38 g/mol, XLogP of 2.06, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-3-[(2Z,4Z)-hepta-2,4,6-trienyl]cyclohexane-1-sulfonic acid is sourced from PubChem (CID 142982286), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).