[[2-(4-methylphenyl)-3-oxobutylidene]amino] sulfite

C11H12NO4S- — CID 57130890

IUPAC[[2-(4-methylphenyl)-3-oxobutylidene]amino] sulfite
SMILESCC(=O)C(C=NOS(=O)[O-])c1ccc(C)cc1
InChIInChI=1S/C11H13NO4S/c1-8-3-5-10(6-4-8)11(9(2)13)7-12-16-17(14)15/h3-7,11H,1-2H3,(H,14,15)/p-1
InChIKeyQSBKRBXEEPQBGD-UHFFFAOYSA-M
MW254.29 g/mol
LogP1.46
Rot. Bonds5

About [[2-(4-methylphenyl)-3-oxobutylidene]amino] sulfite

[[2-(4-methylphenyl)-3-oxobutylidene]amino] sulfite (PubChem CID 57130890) has the molecular formula C11H12NO4S- and a molecular weight of 254.29 g/mol. Its IUPAC name is [[2-(4-methylphenyl)-3-oxobutylidene]amino] sulfite.

Molecular Properties

Compound Name[[2-(4-methylphenyl)-3-oxobutylidene]amino] sulfite
PubChem CID57130890
Molecular FormulaC11H12NO4S-
Molecular Weight254.29 g/mol
Exact Mass254.05
IUPAC Name[[2-(4-methylphenyl)-3-oxobutylidene]amino] sulfite
SMILESCC(=O)C(C=NOS(=O)[O-])c1ccc(C)cc1
InChIInChI=1S/C11H13NO4S/c1-8-3-5-10(6-4-8)11(9(2)13)7-12-16-17(14)15/h3-7,11H,1-2H3,(H,14,15)/p-1
InChIKeyQSBKRBXEEPQBGD-UHFFFAOYSA-M
XLogP1.46
TPSA78.79 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500254.29
LogP ≤ 51.46
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'sulfinic_acid', 'substructure': 'N/A'}

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Related Compounds

2-(4-methylphenyl)propanoyl sulfite
CID 91617235
[acetyloxy-(4-methylphenyl)methyl] acetate
CID 577125
[(4-methylphenyl)-phosphonomethyl] sulfite
CID 57111583
(3S,4Z)-3-phenyl-4-[[3-(trifluoromethyl)phenyl]methoxyimino]butan-2-one
CID 40521590
(2S)-2-hydroxy-2-(4-methylphenyl)acetaldehyde
CID 130026128
sulfino 2-(4-methylphenyl)propanoate
CID 91617236
(3S)-4-hydroxy-3-(4-methylphenyl)butan-2-one
CID 122606253
isocyanato-(4-methylphenyl)methanesulfinate
CID 91212925
1-(4-methylphenyl)ethyl 2-methyl-3-oxobutanoate
CID 67302946
2,2-bis(4-methylphenyl)acetaldehyde
CID 10867935
[(4-methylphenyl)-piperidin-4-ylmethyl] hydrogen sulfite
CID 91247596
2-(4-iodophenyl)-3-oxobutanal
CID 91205246

Frequently Asked Questions

What is the IUPAC name of [[2-(4-methylphenyl)-3-oxobutylidene]amino] sulfite?
The IUPAC name of [[2-(4-methylphenyl)-3-oxobutylidene]amino] sulfite (CID 57130890) is [[2-(4-methylphenyl)-3-oxobutylidene]amino] sulfite.
What is the SMILES notation for [[2-(4-methylphenyl)-3-oxobutylidene]amino] sulfite?
The canonical SMILES for [[2-(4-methylphenyl)-3-oxobutylidene]amino] sulfite is CC(=O)C(C=NOS(=O)[O-])c1ccc(C)cc1.
What is the InChIKey of [[2-(4-methylphenyl)-3-oxobutylidene]amino] sulfite?
The InChIKey is QSBKRBXEEPQBGD-UHFFFAOYSA-M. The full InChI is InChI=1S/C11H13NO4S/c1-8-3-5-10(6-4-8)11(9(2)13)7-12-16-17(14)15/h3-7,11H,1-2H3,(H,14,15)/p-1.
What are the key properties of [[2-(4-methylphenyl)-3-oxobutylidene]amino] sulfite?
[[2-(4-methylphenyl)-3-oxobutylidene]amino] sulfite has a molecular weight of 254.29 g/mol, XLogP of 1.46, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [[2-(4-methylphenyl)-3-oxobutylidene]amino] sulfite is sourced from PubChem (CID 57130890), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).