(E)-3-[4-(dimethylsulfamoyl)phenyl]prop-2-enoic acid

C11H13NO4S — CID 16767659

IUPAC(E)-3-[4-(dimethylsulfamoyl)phenyl]prop-2-enoic acid
SMILESCN(C)S(=O)(=O)c1ccc(/C=C/C(=O)O)cc1
InChIInChI=1S/C11H13NO4S/c1-12(2)17(15,16)10-6-3-9(4-7-10)5-8-11(13)14/h3-8H,1-2H3,(H,13,14)/b8-5+
InChIKeyBOVKAMOMPROOMA-VMPITWQZSA-N
MW255.30 g/mol
LogP1.03
Rot. Bonds4

About (E)-3-[4-(dimethylsulfamoyl)phenyl]prop-2-enoic acid

(E)-3-[4-(dimethylsulfamoyl)phenyl]prop-2-enoic acid (PubChem CID 16767659) has the molecular formula C11H13NO4S and a molecular weight of 255.30 g/mol. Its IUPAC name is (E)-3-[4-(dimethylsulfamoyl)phenyl]prop-2-enoic acid.

Molecular Properties

Compound Name(E)-3-[4-(dimethylsulfamoyl)phenyl]prop-2-enoic acid
PubChem CID16767659
Molecular FormulaC11H13NO4S
Molecular Weight255.30 g/mol
Exact Mass255.06
IUPAC Name(E)-3-[4-(dimethylsulfamoyl)phenyl]prop-2-enoic acid
SMILESCN(C)S(=O)(=O)c1ccc(/C=C/C(=O)O)cc1
InChIInChI=1S/C11H13NO4S/c1-12(2)17(15,16)10-6-3-9(4-7-10)5-8-11(13)14/h3-8H,1-2H3,(H,13,14)/b8-5+
InChIKeyBOVKAMOMPROOMA-VMPITWQZSA-N
XLogP1.03
TPSA74.68 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500255.30
LogP ≤ 51.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (E)-3-[4-(dimethylsulfamoyl)phenyl]prop-2-enoic acid?
The IUPAC name of (E)-3-[4-(dimethylsulfamoyl)phenyl]prop-2-enoic acid (CID 16767659) is (E)-3-[4-(dimethylsulfamoyl)phenyl]prop-2-enoic acid.
What is the SMILES notation for (E)-3-[4-(dimethylsulfamoyl)phenyl]prop-2-enoic acid?
The canonical SMILES for (E)-3-[4-(dimethylsulfamoyl)phenyl]prop-2-enoic acid is CN(C)S(=O)(=O)c1ccc(/C=C/C(=O)O)cc1.
What is the InChIKey of (E)-3-[4-(dimethylsulfamoyl)phenyl]prop-2-enoic acid?
The InChIKey is BOVKAMOMPROOMA-VMPITWQZSA-N. The full InChI is InChI=1S/C11H13NO4S/c1-12(2)17(15,16)10-6-3-9(4-7-10)5-8-11(13)14/h3-8H,1-2H3,(H,13,14)/b8-5+.
What are the key properties of (E)-3-[4-(dimethylsulfamoyl)phenyl]prop-2-enoic acid?
(E)-3-[4-(dimethylsulfamoyl)phenyl]prop-2-enoic acid has a molecular weight of 255.30 g/mol, XLogP of 1.03, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-[4-(dimethylsulfamoyl)phenyl]prop-2-enoic acid is sourced from PubChem (CID 16767659), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).