4-phenylpent-4-ene-1-sulfonate;pyridin-1-ium

C16H19NO3S — CID 134925440

IUPAC4-phenylpent-4-ene-1-sulfonate;pyridin-1-ium
SMILESC=C(CCCS(=O)(=O)[O-])c1ccccc1.c1cc[nH+]cc1
InChIInChI=1S/C11H14O3S.C5H5N/c1-10(6-5-9-15(12,13)14)11-7-3-2-4-8-11;1-2-4-6-5-3-1/h2-4,7-8H,1,5-6,9H2,(H,12,13,14);1-5H
InChIKeyFTDRLFMIXSYNFD-UHFFFAOYSA-N
MW305.40 g/mol
LogP2.53
Rot. Bonds5

About 4-phenylpent-4-ene-1-sulfonate;pyridin-1-ium

4-phenylpent-4-ene-1-sulfonate;pyridin-1-ium (PubChem CID 134925440) has the molecular formula C16H19NO3S and a molecular weight of 305.40 g/mol. Its IUPAC name is 4-phenylpent-4-ene-1-sulfonate;pyridin-1-ium.

Molecular Properties

Compound Name4-phenylpent-4-ene-1-sulfonate;pyridin-1-ium
PubChem CID134925440
Molecular FormulaC16H19NO3S
Molecular Weight305.40 g/mol
Exact Mass305.11
IUPAC Name4-phenylpent-4-ene-1-sulfonate;pyridin-1-ium
SMILESC=C(CCCS(=O)(=O)[O-])c1ccccc1.c1cc[nH+]cc1
InChIInChI=1S/C11H14O3S.C5H5N/c1-10(6-5-9-15(12,13)14)11-7-3-2-4-8-11;1-2-4-6-5-3-1/h2-4,7-8H,1,5-6,9H2,(H,12,13,14);1-5H
InChIKeyFTDRLFMIXSYNFD-UHFFFAOYSA-N
XLogP2.53
TPSA71.34 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.40
LogP ≤ 52.53
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-phenylpent-4-ene-1-sulfonate;pyridin-1-ium?
The IUPAC name of 4-phenylpent-4-ene-1-sulfonate;pyridin-1-ium (CID 134925440) is 4-phenylpent-4-ene-1-sulfonate;pyridin-1-ium.
What is the SMILES notation for 4-phenylpent-4-ene-1-sulfonate;pyridin-1-ium?
The canonical SMILES for 4-phenylpent-4-ene-1-sulfonate;pyridin-1-ium is C=C(CCCS(=O)(=O)[O-])c1ccccc1.c1cc[nH+]cc1.
What is the InChIKey of 4-phenylpent-4-ene-1-sulfonate;pyridin-1-ium?
The InChIKey is FTDRLFMIXSYNFD-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H14O3S.C5H5N/c1-10(6-5-9-15(12,13)14)11-7-3-2-4-8-11;1-2-4-6-5-3-1/h2-4,7-8H,1,5-6,9H2,(H,12,13,14);1-5H.
What are the key properties of 4-phenylpent-4-ene-1-sulfonate;pyridin-1-ium?
4-phenylpent-4-ene-1-sulfonate;pyridin-1-ium has a molecular weight of 305.40 g/mol, XLogP of 2.53, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-phenylpent-4-ene-1-sulfonate;pyridin-1-ium is sourced from PubChem (CID 134925440), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).