1-(2-methylphenyl)-2-(prop-2-enoylamino)ethanesulfonic acid

C12H15NO4S — CID 22342320

IUPAC1-(2-methylphenyl)-2-(prop-2-enoylamino)ethanesulfonic acid
SMILESC=CC(=O)NCC(c1ccccc1C)S(=O)(=O)O
InChIInChI=1S/C12H15NO4S/c1-3-12(14)13-8-11(18(15,16)17)10-7-5-4-6-9(10)2/h3-7,11H,1,8H2,2H3,(H,13,14)(H,15,16,17)
InChIKeyMXLHNDMCGSDIBN-UHFFFAOYSA-N
MW269.32 g/mol
LogP1.23
Rot. Bonds5

About 1-(2-methylphenyl)-2-(prop-2-enoylamino)ethanesulfonic acid

1-(2-methylphenyl)-2-(prop-2-enoylamino)ethanesulfonic acid (PubChem CID 22342320) has the molecular formula C12H15NO4S and a molecular weight of 269.32 g/mol. Its IUPAC name is 1-(2-methylphenyl)-2-(prop-2-enoylamino)ethanesulfonic acid.

Molecular Properties

Compound Name1-(2-methylphenyl)-2-(prop-2-enoylamino)ethanesulfonic acid
PubChem CID22342320
Molecular FormulaC12H15NO4S
Molecular Weight269.32 g/mol
Exact Mass269.07
IUPAC Name1-(2-methylphenyl)-2-(prop-2-enoylamino)ethanesulfonic acid
SMILESC=CC(=O)NCC(c1ccccc1C)S(=O)(=O)O
InChIInChI=1S/C12H15NO4S/c1-3-12(14)13-8-11(18(15,16)17)10-7-5-4-6-9(10)2/h3-7,11H,1,8H2,2H3,(H,13,14)(H,15,16,17)
InChIKeyMXLHNDMCGSDIBN-UHFFFAOYSA-N
XLogP1.23
TPSA83.47 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500269.32
LogP ≤ 51.23
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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Related Compounds

N-[2-hydroxy-2-(2-methylphenyl)ethyl]prop-2-enamide
CID 166405126
N-[(1R)-1-(2-methylphenyl)ethyl]prop-2-enamide
CID 81374722
N-[(2-methylphenyl)methyl]prop-2-enamide
CID 43616523
1-(2-methylphenyl)heptadecane-1-sulfonic acid
CID 23043373
N-[(2R)-2-(2-methylphenyl)propyl]acetamide
CID 138978535
2-carbamoyl-1-(2-methylphenyl)prop-2-ene-1-sulfonic acid
CID 87523296
1-[2-hydroxy-2-(2-methylphenyl)ethyl]-3-(2-methylpropyl)urea
CID 111119518
N-[2-(2-chlorophenoxy)butyl]prop-2-enamide
CID 146089833
N-[(1R)-1-(2-methylphenyl)ethyl]-2-(prop-2-enylamino)acetamide
CID 81379898
N-[2-hydroxy-2-(2-methylphenyl)ethyl]-2-(methylamino)acetamide
CID 119784439
N-[2-hydroxy-2-(2-methylphenyl)ethyl]-3-methylthiophene-2-carboxamide
CID 111119709
1,1-diethyl-3-[(2R)-2-hydroxy-2-(2-methylphenyl)ethyl]urea
CID 97239385

Frequently Asked Questions

What is the IUPAC name of 1-(2-methylphenyl)-2-(prop-2-enoylamino)ethanesulfonic acid?
The IUPAC name of 1-(2-methylphenyl)-2-(prop-2-enoylamino)ethanesulfonic acid (CID 22342320) is 1-(2-methylphenyl)-2-(prop-2-enoylamino)ethanesulfonic acid.
What is the SMILES notation for 1-(2-methylphenyl)-2-(prop-2-enoylamino)ethanesulfonic acid?
The canonical SMILES for 1-(2-methylphenyl)-2-(prop-2-enoylamino)ethanesulfonic acid is C=CC(=O)NCC(c1ccccc1C)S(=O)(=O)O.
What is the InChIKey of 1-(2-methylphenyl)-2-(prop-2-enoylamino)ethanesulfonic acid?
The InChIKey is MXLHNDMCGSDIBN-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15NO4S/c1-3-12(14)13-8-11(18(15,16)17)10-7-5-4-6-9(10)2/h3-7,11H,1,8H2,2H3,(H,13,14)(H,15,16,17).
What are the key properties of 1-(2-methylphenyl)-2-(prop-2-enoylamino)ethanesulfonic acid?
1-(2-methylphenyl)-2-(prop-2-enoylamino)ethanesulfonic acid has a molecular weight of 269.32 g/mol, XLogP of 1.23, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-methylphenyl)-2-(prop-2-enoylamino)ethanesulfonic acid is sourced from PubChem (CID 22342320), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).