2-(2-methylprop-2-enoylamino)benzenesulfinic acid

C10H11NO3S — CID 57149174

IUPAC2-(2-methylprop-2-enoylamino)benzenesulfinic acid
SMILESC=C(C)C(=O)Nc1ccccc1S(=O)O
InChIInChI=1S/C10H11NO3S/c1-7(2)10(12)11-8-5-3-4-6-9(8)15(13)14/h3-6H,1H2,2H3,(H,11,12)(H,13,14)
InChIKeyILVAVTCYKPYMBA-UHFFFAOYSA-N
MW225.27 g/mol
LogP1.78
Rot. Bonds3

About 2-(2-methylprop-2-enoylamino)benzenesulfinic acid

2-(2-methylprop-2-enoylamino)benzenesulfinic acid (PubChem CID 57149174) has the molecular formula C10H11NO3S and a molecular weight of 225.27 g/mol. Its IUPAC name is 2-(2-methylprop-2-enoylamino)benzenesulfinic acid.

Molecular Properties

Compound Name2-(2-methylprop-2-enoylamino)benzenesulfinic acid
PubChem CID57149174
Molecular FormulaC10H11NO3S
Molecular Weight225.27 g/mol
Exact Mass225.05
IUPAC Name2-(2-methylprop-2-enoylamino)benzenesulfinic acid
SMILESC=C(C)C(=O)Nc1ccccc1S(=O)O
InChIInChI=1S/C10H11NO3S/c1-7(2)10(12)11-8-5-3-4-6-9(8)15(13)14/h3-6H,1H2,2H3,(H,11,12)(H,13,14)
InChIKeyILVAVTCYKPYMBA-UHFFFAOYSA-N
XLogP1.78
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500225.27
LogP ≤ 51.78
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

N-(2-ethylphenyl)-2-methylprop-2-enamide
CID 54544779
N-(2-formylphenyl)-2-methylprop-2-enamide
CID 154120209
2-methyl-N-(2-propan-2-ylphenyl)prop-2-enamide
CID 86076819
methyl 2-(2-methylprop-2-enoylamino)benzoate
CID 23293368
N-(2-aminophenyl)-2-methylprop-2-enamide;propane
CID 118948381
2-acetamidobenzenesulfinate
CID 57024308
N-(2-methylphenyl)-2-oxopropanamide
CID 82125210
N-(5,8-dihydroxynaphthalen-1-yl)-2-methylprop-2-enamide;yttrium
CID 59524620
benzene-1,2-disulfinic acid
CID 19813698
2-[2-(2-methylprop-2-enoylamino)phenoxy]acetic acid
CID 13070434
[5-(2-methylprop-2-enoylamino)naphthalen-1-yl]azanium
CID 140585854
N-(7-hydroxynaphthalen-1-yl)-2-methylprop-2-enamide;yttrium
CID 59524572

Frequently Asked Questions

What is the IUPAC name of 2-(2-methylprop-2-enoylamino)benzenesulfinic acid?
The IUPAC name of 2-(2-methylprop-2-enoylamino)benzenesulfinic acid (CID 57149174) is 2-(2-methylprop-2-enoylamino)benzenesulfinic acid.
What is the SMILES notation for 2-(2-methylprop-2-enoylamino)benzenesulfinic acid?
The canonical SMILES for 2-(2-methylprop-2-enoylamino)benzenesulfinic acid is C=C(C)C(=O)Nc1ccccc1S(=O)O.
What is the InChIKey of 2-(2-methylprop-2-enoylamino)benzenesulfinic acid?
The InChIKey is ILVAVTCYKPYMBA-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H11NO3S/c1-7(2)10(12)11-8-5-3-4-6-9(8)15(13)14/h3-6H,1H2,2H3,(H,11,12)(H,13,14).
What are the key properties of 2-(2-methylprop-2-enoylamino)benzenesulfinic acid?
2-(2-methylprop-2-enoylamino)benzenesulfinic acid has a molecular weight of 225.27 g/mol, XLogP of 1.78, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-methylprop-2-enoylamino)benzenesulfinic acid is sourced from PubChem (CID 57149174), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).