4-methyl-2-[(prop-2-enoylamino)methyl]benzenesulfonic acid

C11H13NO4S — CID 141126417

IUPAC4-methyl-2-[(prop-2-enoylamino)methyl]benzenesulfonic acid
SMILESC=CC(=O)NCc1cc(C)ccc1S(=O)(=O)O
InChIInChI=1S/C11H13NO4S/c1-3-11(13)12-7-9-6-8(2)4-5-10(9)17(14,15)16/h3-6H,1,7H2,2H3,(H,12,13)(H,14,15,16)
InChIKeyBUBXTMRUAFKQRW-UHFFFAOYSA-N
MW255.29 g/mol
LogP1.04
Rot. Bonds4

About 4-methyl-2-[(prop-2-enoylamino)methyl]benzenesulfonic acid

4-methyl-2-[(prop-2-enoylamino)methyl]benzenesulfonic acid (PubChem CID 141126417) has the molecular formula C11H13NO4S and a molecular weight of 255.29 g/mol. Its IUPAC name is 4-methyl-2-[(prop-2-enoylamino)methyl]benzenesulfonic acid.

Molecular Properties

Compound Name4-methyl-2-[(prop-2-enoylamino)methyl]benzenesulfonic acid
PubChem CID141126417
Molecular FormulaC11H13NO4S
Molecular Weight255.29 g/mol
Exact Mass255.06
IUPAC Name4-methyl-2-[(prop-2-enoylamino)methyl]benzenesulfonic acid
SMILESC=CC(=O)NCc1cc(C)ccc1S(=O)(=O)O
InChIInChI=1S/C11H13NO4S/c1-3-11(13)12-7-9-6-8(2)4-5-10(9)17(14,15)16/h3-6H,1,7H2,2H3,(H,12,13)(H,14,15,16)
InChIKeyBUBXTMRUAFKQRW-UHFFFAOYSA-N
XLogP1.04
TPSA83.47 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500255.29
LogP ≤ 51.04
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-methyl-2-[(prop-2-enoylamino)methyl]benzenesulfonic acid?
The IUPAC name of 4-methyl-2-[(prop-2-enoylamino)methyl]benzenesulfonic acid (CID 141126417) is 4-methyl-2-[(prop-2-enoylamino)methyl]benzenesulfonic acid.
What is the SMILES notation for 4-methyl-2-[(prop-2-enoylamino)methyl]benzenesulfonic acid?
The canonical SMILES for 4-methyl-2-[(prop-2-enoylamino)methyl]benzenesulfonic acid is C=CC(=O)NCc1cc(C)ccc1S(=O)(=O)O.
What is the InChIKey of 4-methyl-2-[(prop-2-enoylamino)methyl]benzenesulfonic acid?
The InChIKey is BUBXTMRUAFKQRW-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13NO4S/c1-3-11(13)12-7-9-6-8(2)4-5-10(9)17(14,15)16/h3-6H,1,7H2,2H3,(H,12,13)(H,14,15,16).
What are the key properties of 4-methyl-2-[(prop-2-enoylamino)methyl]benzenesulfonic acid?
4-methyl-2-[(prop-2-enoylamino)methyl]benzenesulfonic acid has a molecular weight of 255.29 g/mol, XLogP of 1.04, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methyl-2-[(prop-2-enoylamino)methyl]benzenesulfonic acid is sourced from PubChem (CID 141126417), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).