(E)-3-(4-pyrrolidin-1-ylsulfonylphenyl)prop-2-enoic acid

C13H15NO4S — CID 939778

IUPAC(E)-3-(4-pyrrolidin-1-ylsulfonylphenyl)prop-2-enoic acid
SMILESO=C(O)/C=C/c1ccc(S(=O)(=O)N2CCCC2)cc1
InChIInChI=1S/C13H15NO4S/c15-13(16)8-5-11-3-6-12(7-4-11)19(17,18)14-9-1-2-10-14/h3-8H,1-2,9-10H2,(H,15,16)/b8-5+
InChIKeyHEVXYJIQQRXSEG-VMPITWQZSA-N
MW281.33 g/mol
LogP1.57
Rot. Bonds4

About (E)-3-(4-pyrrolidin-1-ylsulfonylphenyl)prop-2-enoic acid

(E)-3-(4-pyrrolidin-1-ylsulfonylphenyl)prop-2-enoic acid (PubChem CID 939778) has the molecular formula C13H15NO4S and a molecular weight of 281.33 g/mol. Its IUPAC name is (E)-3-(4-pyrrolidin-1-ylsulfonylphenyl)prop-2-enoic acid.

Molecular Properties

Compound Name(E)-3-(4-pyrrolidin-1-ylsulfonylphenyl)prop-2-enoic acid
PubChem CID939778
Molecular FormulaC13H15NO4S
Molecular Weight281.33 g/mol
Exact Mass281.07
IUPAC Name(E)-3-(4-pyrrolidin-1-ylsulfonylphenyl)prop-2-enoic acid
SMILESO=C(O)/C=C/c1ccc(S(=O)(=O)N2CCCC2)cc1
InChIInChI=1S/C13H15NO4S/c15-13(16)8-5-11-3-6-12(7-4-11)19(17,18)14-9-1-2-10-14/h3-8H,1-2,9-10H2,(H,15,16)/b8-5+
InChIKeyHEVXYJIQQRXSEG-VMPITWQZSA-N
XLogP1.57
TPSA74.68 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.33
LogP ≤ 51.57
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-pyrrolidin-1-ylsulfonylphenyl)prop-2-enoic acid?
The IUPAC name of (E)-3-(4-pyrrolidin-1-ylsulfonylphenyl)prop-2-enoic acid (CID 939778) is (E)-3-(4-pyrrolidin-1-ylsulfonylphenyl)prop-2-enoic acid.
What is the SMILES notation for (E)-3-(4-pyrrolidin-1-ylsulfonylphenyl)prop-2-enoic acid?
The canonical SMILES for (E)-3-(4-pyrrolidin-1-ylsulfonylphenyl)prop-2-enoic acid is O=C(O)/C=C/c1ccc(S(=O)(=O)N2CCCC2)cc1.
What is the InChIKey of (E)-3-(4-pyrrolidin-1-ylsulfonylphenyl)prop-2-enoic acid?
The InChIKey is HEVXYJIQQRXSEG-VMPITWQZSA-N. The full InChI is InChI=1S/C13H15NO4S/c15-13(16)8-5-11-3-6-12(7-4-11)19(17,18)14-9-1-2-10-14/h3-8H,1-2,9-10H2,(H,15,16)/b8-5+.
What are the key properties of (E)-3-(4-pyrrolidin-1-ylsulfonylphenyl)prop-2-enoic acid?
(E)-3-(4-pyrrolidin-1-ylsulfonylphenyl)prop-2-enoic acid has a molecular weight of 281.33 g/mol, XLogP of 1.57, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-(4-pyrrolidin-1-ylsulfonylphenyl)prop-2-enoic acid is sourced from PubChem (CID 939778), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).