1-(tert-butylamino)hex-5-ene-3-sulfonic acid

C10H21NO3S — CID 58052869

IUPAC1-(tert-butylamino)hex-5-ene-3-sulfonic acid
SMILESC=CCC(CCNC(C)(C)C)S(=O)(=O)O
InChIInChI=1S/C10H21NO3S/c1-5-6-9(15(12,13)14)7-8-11-10(2,3)4/h5,9,11H,1,6-8H2,2-4H3,(H,12,13,14)
InChIKeyNULQNWAFLCUMHM-UHFFFAOYSA-N
MW235.35 g/mol
LogP1.60
Rot. Bonds6

About 1-(tert-butylamino)hex-5-ene-3-sulfonic acid

1-(tert-butylamino)hex-5-ene-3-sulfonic acid (PubChem CID 58052869) has the molecular formula C10H21NO3S and a molecular weight of 235.35 g/mol. Its IUPAC name is 1-(tert-butylamino)hex-5-ene-3-sulfonic acid.

Molecular Properties

Compound Name1-(tert-butylamino)hex-5-ene-3-sulfonic acid
PubChem CID58052869
Molecular FormulaC10H21NO3S
Molecular Weight235.35 g/mol
Exact Mass235.12
IUPAC Name1-(tert-butylamino)hex-5-ene-3-sulfonic acid
SMILESC=CCC(CCNC(C)(C)C)S(=O)(=O)O
InChIInChI=1S/C10H21NO3S/c1-5-6-9(15(12,13)14)7-8-11-10(2,3)4/h5,9,11H,1,6-8H2,2-4H3,(H,12,13,14)
InChIKeyNULQNWAFLCUMHM-UHFFFAOYSA-N
XLogP1.60
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500235.35
LogP ≤ 51.60
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 1-(tert-butylamino)hex-5-ene-3-sulfonic acid?
The IUPAC name of 1-(tert-butylamino)hex-5-ene-3-sulfonic acid (CID 58052869) is 1-(tert-butylamino)hex-5-ene-3-sulfonic acid.
What is the SMILES notation for 1-(tert-butylamino)hex-5-ene-3-sulfonic acid?
The canonical SMILES for 1-(tert-butylamino)hex-5-ene-3-sulfonic acid is C=CCC(CCNC(C)(C)C)S(=O)(=O)O.
What is the InChIKey of 1-(tert-butylamino)hex-5-ene-3-sulfonic acid?
The InChIKey is NULQNWAFLCUMHM-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H21NO3S/c1-5-6-9(15(12,13)14)7-8-11-10(2,3)4/h5,9,11H,1,6-8H2,2-4H3,(H,12,13,14).
What are the key properties of 1-(tert-butylamino)hex-5-ene-3-sulfonic acid?
1-(tert-butylamino)hex-5-ene-3-sulfonic acid has a molecular weight of 235.35 g/mol, XLogP of 1.60, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(tert-butylamino)hex-5-ene-3-sulfonic acid is sourced from PubChem (CID 58052869), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).