3-[[(E,3S)-1-(4-fluorophenyl)-5-methylhex-1-en-3-yl]amino]propane-1-sulfonic acid

C16H24FNO3S — CID 59771691

IUPAC3-[[(E,3S)-1-(4-fluorophenyl)-5-methylhex-1-en-3-yl]amino]propane-1-sulfonic acid
SMILESCC(C)C[C@@H](/C=C/c1ccc(F)cc1)NCCCS(=O)(=O)O
InChIInChI=1S/C16H24FNO3S/c1-13(2)12-16(18-10-3-11-22(19,20)21)9-6-14-4-7-15(17)8-5-14/h4-9,13,16,18H,3,10-12H2,1-2H3,(H,19,20,21)/b9-6+/t16-/m1/s1
InChIKeyCMECVRJUHVSJRD-YXMGTMDOSA-N
MW329.44 g/mol
LogP3.12
Rot. Bonds9

About 3-[[(E,3S)-1-(4-fluorophenyl)-5-methylhex-1-en-3-yl]amino]propane-1-sulfonic acid

3-[[(E,3S)-1-(4-fluorophenyl)-5-methylhex-1-en-3-yl]amino]propane-1-sulfonic acid (PubChem CID 59771691) has the molecular formula C16H24FNO3S and a molecular weight of 329.44 g/mol. Its IUPAC name is 3-[[(E,3S)-1-(4-fluorophenyl)-5-methylhex-1-en-3-yl]amino]propane-1-sulfonic acid.

Molecular Properties

Compound Name3-[[(E,3S)-1-(4-fluorophenyl)-5-methylhex-1-en-3-yl]amino]propane-1-sulfonic acid
PubChem CID59771691
Molecular FormulaC16H24FNO3S
Molecular Weight329.44 g/mol
Exact Mass329.15
IUPAC Name3-[[(E,3S)-1-(4-fluorophenyl)-5-methylhex-1-en-3-yl]amino]propane-1-sulfonic acid
SMILESCC(C)C[C@@H](/C=C/c1ccc(F)cc1)NCCCS(=O)(=O)O
InChIInChI=1S/C16H24FNO3S/c1-13(2)12-16(18-10-3-11-22(19,20)21)9-6-14-4-7-15(17)8-5-14/h4-9,13,16,18H,3,10-12H2,1-2H3,(H,19,20,21)/b9-6+/t16-/m1/s1
InChIKeyCMECVRJUHVSJRD-YXMGTMDOSA-N
XLogP3.12
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.44
LogP ≤ 53.12
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-[[(E,3S)-1-(4-fluorophenyl)-5-methylhex-1-en-3-yl]amino]propane-1-sulfonic acid?
The IUPAC name of 3-[[(E,3S)-1-(4-fluorophenyl)-5-methylhex-1-en-3-yl]amino]propane-1-sulfonic acid (CID 59771691) is 3-[[(E,3S)-1-(4-fluorophenyl)-5-methylhex-1-en-3-yl]amino]propane-1-sulfonic acid.
What is the SMILES notation for 3-[[(E,3S)-1-(4-fluorophenyl)-5-methylhex-1-en-3-yl]amino]propane-1-sulfonic acid?
The canonical SMILES for 3-[[(E,3S)-1-(4-fluorophenyl)-5-methylhex-1-en-3-yl]amino]propane-1-sulfonic acid is CC(C)C[C@@H](/C=C/c1ccc(F)cc1)NCCCS(=O)(=O)O.
What is the InChIKey of 3-[[(E,3S)-1-(4-fluorophenyl)-5-methylhex-1-en-3-yl]amino]propane-1-sulfonic acid?
The InChIKey is CMECVRJUHVSJRD-YXMGTMDOSA-N. The full InChI is InChI=1S/C16H24FNO3S/c1-13(2)12-16(18-10-3-11-22(19,20)21)9-6-14-4-7-15(17)8-5-14/h4-9,13,16,18H,3,10-12H2,1-2H3,(H,19,20,21)/b9-6+/t16-/m1/s1.
What are the key properties of 3-[[(E,3S)-1-(4-fluorophenyl)-5-methylhex-1-en-3-yl]amino]propane-1-sulfonic acid?
3-[[(E,3S)-1-(4-fluorophenyl)-5-methylhex-1-en-3-yl]amino]propane-1-sulfonic acid has a molecular weight of 329.44 g/mol, XLogP of 3.12, 9 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[(E,3S)-1-(4-fluorophenyl)-5-methylhex-1-en-3-yl]amino]propane-1-sulfonic acid is sourced from PubChem (CID 59771691), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).