prop-2-enyl 2-aminobenzenesulfonate

C9H11NO3S — CID 22600773

IUPACprop-2-enyl 2-aminobenzenesulfonate
SMILESC=CCOS(=O)(=O)c1ccccc1N
InChIInChI=1S/C9H11NO3S/c1-2-7-13-14(11,12)9-6-4-3-5-8(9)10/h2-6H,1,7,10H2
InChIKeyRZXGFBMAGOIIJR-UHFFFAOYSA-N
MW213.26 g/mol
LogP1.16
Rot. Bonds4

About prop-2-enyl 2-aminobenzenesulfonate

prop-2-enyl 2-aminobenzenesulfonate (PubChem CID 22600773) has the molecular formula C9H11NO3S and a molecular weight of 213.26 g/mol. Its IUPAC name is prop-2-enyl 2-aminobenzenesulfonate.

Molecular Properties

Compound Nameprop-2-enyl 2-aminobenzenesulfonate
PubChem CID22600773
Molecular FormulaC9H11NO3S
Molecular Weight213.26 g/mol
Exact Mass213.05
IUPAC Nameprop-2-enyl 2-aminobenzenesulfonate
SMILESC=CCOS(=O)(=O)c1ccccc1N
InChIInChI=1S/C9H11NO3S/c1-2-7-13-14(11,12)9-6-4-3-5-8(9)10/h2-6H,1,7,10H2
InChIKeyRZXGFBMAGOIIJR-UHFFFAOYSA-N
XLogP1.16
TPSA69.39 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500213.26
LogP ≤ 51.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of prop-2-enyl 2-aminobenzenesulfonate?
The IUPAC name of prop-2-enyl 2-aminobenzenesulfonate (CID 22600773) is prop-2-enyl 2-aminobenzenesulfonate.
What is the SMILES notation for prop-2-enyl 2-aminobenzenesulfonate?
The canonical SMILES for prop-2-enyl 2-aminobenzenesulfonate is C=CCOS(=O)(=O)c1ccccc1N.
What is the InChIKey of prop-2-enyl 2-aminobenzenesulfonate?
The InChIKey is RZXGFBMAGOIIJR-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H11NO3S/c1-2-7-13-14(11,12)9-6-4-3-5-8(9)10/h2-6H,1,7,10H2.
What are the key properties of prop-2-enyl 2-aminobenzenesulfonate?
prop-2-enyl 2-aminobenzenesulfonate has a molecular weight of 213.26 g/mol, XLogP of 1.16, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for prop-2-enyl 2-aminobenzenesulfonate is sourced from PubChem (CID 22600773), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).