phenyl (3S)-3-amino-7,7-dimethyl-5-oxooct-1-ene-1-sulfonate

C16H23NO4S — CID 123221603

IUPACphenyl (3S)-3-amino-7,7-dimethyl-5-oxooct-1-ene-1-sulfonate
SMILESCC(C)(C)CC(=O)C[C@H](N)C=CS(=O)(=O)Oc1ccccc1
InChIInChI=1S/C16H23NO4S/c1-16(2,3)12-14(18)11-13(17)9-10-22(19,20)21-15-7-5-4-6-8-15/h4-10,13H,11-12,17H2,1-3H3/t13-/m1/s1
InChIKeyGWIPIVJGHPZUTG-CYBMUJFWSA-N
MW325.43 g/mol
LogP2.63
Rot. Bonds7

About phenyl (3S)-3-amino-7,7-dimethyl-5-oxooct-1-ene-1-sulfonate

phenyl (3S)-3-amino-7,7-dimethyl-5-oxooct-1-ene-1-sulfonate (PubChem CID 123221603) has the molecular formula C16H23NO4S and a molecular weight of 325.43 g/mol. Its IUPAC name is phenyl (3S)-3-amino-7,7-dimethyl-5-oxooct-1-ene-1-sulfonate.

Molecular Properties

Compound Namephenyl (3S)-3-amino-7,7-dimethyl-5-oxooct-1-ene-1-sulfonate
PubChem CID123221603
Molecular FormulaC16H23NO4S
Molecular Weight325.43 g/mol
Exact Mass325.13
IUPAC Namephenyl (3S)-3-amino-7,7-dimethyl-5-oxooct-1-ene-1-sulfonate
SMILESCC(C)(C)CC(=O)C[C@H](N)C=CS(=O)(=O)Oc1ccccc1
InChIInChI=1S/C16H23NO4S/c1-16(2,3)12-14(18)11-13(17)9-10-22(19,20)21-15-7-5-4-6-8-15/h4-10,13H,11-12,17H2,1-3H3/t13-/m1/s1
InChIKeyGWIPIVJGHPZUTG-CYBMUJFWSA-N
XLogP2.63
TPSA86.46 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.43
LogP ≤ 52.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of phenyl (3S)-3-amino-7,7-dimethyl-5-oxooct-1-ene-1-sulfonate?
The IUPAC name of phenyl (3S)-3-amino-7,7-dimethyl-5-oxooct-1-ene-1-sulfonate (CID 123221603) is phenyl (3S)-3-amino-7,7-dimethyl-5-oxooct-1-ene-1-sulfonate.
What is the SMILES notation for phenyl (3S)-3-amino-7,7-dimethyl-5-oxooct-1-ene-1-sulfonate?
The canonical SMILES for phenyl (3S)-3-amino-7,7-dimethyl-5-oxooct-1-ene-1-sulfonate is CC(C)(C)CC(=O)C[C@H](N)C=CS(=O)(=O)Oc1ccccc1.
What is the InChIKey of phenyl (3S)-3-amino-7,7-dimethyl-5-oxooct-1-ene-1-sulfonate?
The InChIKey is GWIPIVJGHPZUTG-CYBMUJFWSA-N. The full InChI is InChI=1S/C16H23NO4S/c1-16(2,3)12-14(18)11-13(17)9-10-22(19,20)21-15-7-5-4-6-8-15/h4-10,13H,11-12,17H2,1-3H3/t13-/m1/s1.
What are the key properties of phenyl (3S)-3-amino-7,7-dimethyl-5-oxooct-1-ene-1-sulfonate?
phenyl (3S)-3-amino-7,7-dimethyl-5-oxooct-1-ene-1-sulfonate has a molecular weight of 325.43 g/mol, XLogP of 2.63, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for phenyl (3S)-3-amino-7,7-dimethyl-5-oxooct-1-ene-1-sulfonate is sourced from PubChem (CID 123221603), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).