3-(3-thiomorpholin-4-ylsulfonylphenyl)prop-2-enoic acid

C13H15NO4S2 — CID 76907292

IUPAC3-(3-thiomorpholin-4-ylsulfonylphenyl)prop-2-enoic acid
SMILESO=C(O)C=Cc1cccc(S(=O)(=O)N2CCSCC2)c1
InChIInChI=1S/C13H15NO4S2/c15-13(16)5-4-11-2-1-3-12(10-11)20(17,18)14-6-8-19-9-7-14/h1-5,10H,6-9H2,(H,15,16)
InChIKeyAPPSQNJRQNGMNX-UHFFFAOYSA-N
MW313.40 g/mol
LogP1.52
Rot. Bonds4

About 3-(3-thiomorpholin-4-ylsulfonylphenyl)prop-2-enoic acid

3-(3-thiomorpholin-4-ylsulfonylphenyl)prop-2-enoic acid (PubChem CID 76907292) has the molecular formula C13H15NO4S2 and a molecular weight of 313.40 g/mol. Its IUPAC name is 3-(3-thiomorpholin-4-ylsulfonylphenyl)prop-2-enoic acid.

Molecular Properties

Compound Name3-(3-thiomorpholin-4-ylsulfonylphenyl)prop-2-enoic acid
PubChem CID76907292
Molecular FormulaC13H15NO4S2
Molecular Weight313.40 g/mol
Exact Mass313.04
IUPAC Name3-(3-thiomorpholin-4-ylsulfonylphenyl)prop-2-enoic acid
SMILESO=C(O)C=Cc1cccc(S(=O)(=O)N2CCSCC2)c1
InChIInChI=1S/C13H15NO4S2/c15-13(16)5-4-11-2-1-3-12(10-11)20(17,18)14-6-8-19-9-7-14/h1-5,10H,6-9H2,(H,15,16)
InChIKeyAPPSQNJRQNGMNX-UHFFFAOYSA-N
XLogP1.52
TPSA74.68 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.40
LogP ≤ 51.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

3-[3-(4-hydroxypiperidin-1-yl)sulfonylphenyl]prop-2-enoic acid
CID 76907058
(E)-3-[3-(3,4-dihydroxypyrrolidin-1-yl)sulfonylphenyl]prop-2-enoic acid
CID 106673603
3-(5-thiomorpholin-4-ylsulfonyl-3-pyridinyl)prop-2-enoic acid
CID 76922913
(E)-3-[3-[4-(2-methoxyphenyl)piperazin-1-yl]sulfonylphenyl]prop-2-enoic acid
CID 67010298
3-[3-(2-methylpyrrolidin-1-yl)sulfonylphenyl]prop-2-enoic acid
CID 76907317
3-[3-[4-(2-chlorophenyl)piperazin-1-yl]sulfonylphenyl]prop-2-enoyl chloride
CID 91178970
ethyl 3-(3-piperidin-1-ylsulfonylphenyl)prop-2-enoate
CID 77199749
(E)-3-phenyl-N-(3-pyrrolidin-1-ylsulfonylphenyl)prop-2-enamide
CID 7926310
3-[3-[4-[4-(1-chloroethenyl)phenyl]piperazin-1-yl]sulfonylphenyl]prop-2-enoyl chloride
CID 91169398
(E)-3-[3-(diethylsulfamoyl)phenyl]prop-2-enoic acid
CID 109375261
2-methyl-5-thiomorpholin-4-ylsulfonylbenzoic acid
CID 29266576
3-[3-(benzhydrylsulfamoyl)phenyl]prop-2-enoic acid
CID 67019562

Frequently Asked Questions

What is the IUPAC name of 3-(3-thiomorpholin-4-ylsulfonylphenyl)prop-2-enoic acid?
The IUPAC name of 3-(3-thiomorpholin-4-ylsulfonylphenyl)prop-2-enoic acid (CID 76907292) is 3-(3-thiomorpholin-4-ylsulfonylphenyl)prop-2-enoic acid.
What is the SMILES notation for 3-(3-thiomorpholin-4-ylsulfonylphenyl)prop-2-enoic acid?
The canonical SMILES for 3-(3-thiomorpholin-4-ylsulfonylphenyl)prop-2-enoic acid is O=C(O)C=Cc1cccc(S(=O)(=O)N2CCSCC2)c1.
What is the InChIKey of 3-(3-thiomorpholin-4-ylsulfonylphenyl)prop-2-enoic acid?
The InChIKey is APPSQNJRQNGMNX-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15NO4S2/c15-13(16)5-4-11-2-1-3-12(10-11)20(17,18)14-6-8-19-9-7-14/h1-5,10H,6-9H2,(H,15,16).
What are the key properties of 3-(3-thiomorpholin-4-ylsulfonylphenyl)prop-2-enoic acid?
3-(3-thiomorpholin-4-ylsulfonylphenyl)prop-2-enoic acid has a molecular weight of 313.40 g/mol, XLogP of 1.52, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-thiomorpholin-4-ylsulfonylphenyl)prop-2-enoic acid is sourced from PubChem (CID 76907292), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).