[(E)-prop-1-enyl] 4-aminobenzenesulfonate

C9H11NO3S — CID 91805655

IUPAC[(E)-prop-1-enyl] 4-aminobenzenesulfonate
SMILESC/C=C/OS(=O)(=O)c1ccc(N)cc1
InChIInChI=1S/C9H11NO3S/c1-2-7-13-14(11,12)9-5-3-8(10)4-6-9/h2-7H,10H2,1H3/b7-2+
InChIKeyAWGFLUNUDQXRPI-FARCUNLSSA-N
MW213.26 g/mol
LogP1.51
Rot. Bonds3

About [(E)-prop-1-enyl] 4-aminobenzenesulfonate

[(E)-prop-1-enyl] 4-aminobenzenesulfonate (PubChem CID 91805655) has the molecular formula C9H11NO3S and a molecular weight of 213.26 g/mol. Its IUPAC name is [(E)-prop-1-enyl] 4-aminobenzenesulfonate.

Molecular Properties

Compound Name[(E)-prop-1-enyl] 4-aminobenzenesulfonate
PubChem CID91805655
Molecular FormulaC9H11NO3S
Molecular Weight213.26 g/mol
Exact Mass213.05
IUPAC Name[(E)-prop-1-enyl] 4-aminobenzenesulfonate
SMILESC/C=C/OS(=O)(=O)c1ccc(N)cc1
InChIInChI=1S/C9H11NO3S/c1-2-7-13-14(11,12)9-5-3-8(10)4-6-9/h2-7H,10H2,1H3/b7-2+
InChIKeyAWGFLUNUDQXRPI-FARCUNLSSA-N
XLogP1.51
TPSA69.39 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500213.26
LogP ≤ 51.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [(E)-prop-1-enyl] 4-aminobenzenesulfonate?
The IUPAC name of [(E)-prop-1-enyl] 4-aminobenzenesulfonate (CID 91805655) is [(E)-prop-1-enyl] 4-aminobenzenesulfonate.
What is the SMILES notation for [(E)-prop-1-enyl] 4-aminobenzenesulfonate?
The canonical SMILES for [(E)-prop-1-enyl] 4-aminobenzenesulfonate is C/C=C/OS(=O)(=O)c1ccc(N)cc1.
What is the InChIKey of [(E)-prop-1-enyl] 4-aminobenzenesulfonate?
The InChIKey is AWGFLUNUDQXRPI-FARCUNLSSA-N. The full InChI is InChI=1S/C9H11NO3S/c1-2-7-13-14(11,12)9-5-3-8(10)4-6-9/h2-7H,10H2,1H3/b7-2+.
What are the key properties of [(E)-prop-1-enyl] 4-aminobenzenesulfonate?
[(E)-prop-1-enyl] 4-aminobenzenesulfonate has a molecular weight of 213.26 g/mol, XLogP of 1.51, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(E)-prop-1-enyl] 4-aminobenzenesulfonate is sourced from PubChem (CID 91805655), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).