4-acetamido-5-methyl-2-propan-2-ylbenzenesulfonate

C12H16NO4S- — CID 177277130

IUPAC4-acetamido-5-methyl-2-propan-2-ylbenzenesulfonate
SMILESCC(=O)Nc1cc(C(C)C)c(S(=O)(=O)[O-])cc1C
InChIInChI=1S/C12H17NO4S/c1-7(2)10-6-11(13-9(4)14)8(3)5-12(10)18(15,16)17/h5-7H,1-4H3,(H,13,14)(H,15,16,17)/p-1
InChIKeyIBFRNWDEUFVRCZ-UHFFFAOYSA-M
MW270.33 g/mol
LogP1.98
Rot. Bonds3

About 4-acetamido-5-methyl-2-propan-2-ylbenzenesulfonate

4-acetamido-5-methyl-2-propan-2-ylbenzenesulfonate (PubChem CID 177277130) has the molecular formula C12H16NO4S- and a molecular weight of 270.33 g/mol. Its IUPAC name is 4-acetamido-5-methyl-2-propan-2-ylbenzenesulfonate.

Molecular Properties

Compound Name4-acetamido-5-methyl-2-propan-2-ylbenzenesulfonate
PubChem CID177277130
Molecular FormulaC12H16NO4S-
Molecular Weight270.33 g/mol
Exact Mass270.08
IUPAC Name4-acetamido-5-methyl-2-propan-2-ylbenzenesulfonate
SMILESCC(=O)Nc1cc(C(C)C)c(S(=O)(=O)[O-])cc1C
InChIInChI=1S/C12H17NO4S/c1-7(2)10-6-11(13-9(4)14)8(3)5-12(10)18(15,16)17/h5-7H,1-4H3,(H,13,14)(H,15,16,17)/p-1
InChIKeyIBFRNWDEUFVRCZ-UHFFFAOYSA-M
XLogP1.98
TPSA86.30 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500270.33
LogP ≤ 51.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

4-azaniumyl-5-methyl-2-propan-2-ylbenzenesulfonate
CID 4609054
4-[3,5-di(propan-2-yl)benzoyl]oxy-5-methyl-2-propan-2-ylbenzenesulfonate
CID 140708469
lithium 2-chloro-5-methyl-4-(3-oxobutanoylamino)benzenesulfonate
CID 101303942
N-(5-fluoro-2-methyl-4-sulfamoylphenyl)acetamide
CID 20553706
4-[2-[3,5-bis(2-hydroxypropan-2-yl)phenoxy]acetyl]oxy-5-methyl-2-propan-2-ylbenzenesulfonate
CID 164731940
N-[4-chloro-2,5-di(propan-2-yl)phenyl]acetamide
CID 167302174
N-[2-methyl-4-sulfamoyl-5-(trifluoromethyl)phenyl]acetamide
CID 154143738
5-acetamido-2-ethyl-4-methylbenzenesulfonic acid
CID 163508311
disodium;2-[1-(hydroxyamino)ethyl]-5-(methoxymethylamino)benzene-1,4-disulfonate
CID 140628315
N-(4-hydroxy-2-methyl-5-propan-2-ylphenyl)propanamide
CID 2223120
4-acetamido-5,6,7,8-tetrahydronaphthalene-1-sulfonate
CID 177277118
5-acetamido-2,4-dimethylbenzenesulfonic acid;methane;phosphoryl trichloride
CID 161291198

Frequently Asked Questions

What is the IUPAC name of 4-acetamido-5-methyl-2-propan-2-ylbenzenesulfonate?
The IUPAC name of 4-acetamido-5-methyl-2-propan-2-ylbenzenesulfonate (CID 177277130) is 4-acetamido-5-methyl-2-propan-2-ylbenzenesulfonate.
What is the SMILES notation for 4-acetamido-5-methyl-2-propan-2-ylbenzenesulfonate?
The canonical SMILES for 4-acetamido-5-methyl-2-propan-2-ylbenzenesulfonate is CC(=O)Nc1cc(C(C)C)c(S(=O)(=O)[O-])cc1C.
What is the InChIKey of 4-acetamido-5-methyl-2-propan-2-ylbenzenesulfonate?
The InChIKey is IBFRNWDEUFVRCZ-UHFFFAOYSA-M. The full InChI is InChI=1S/C12H17NO4S/c1-7(2)10-6-11(13-9(4)14)8(3)5-12(10)18(15,16)17/h5-7H,1-4H3,(H,13,14)(H,15,16,17)/p-1.
What are the key properties of 4-acetamido-5-methyl-2-propan-2-ylbenzenesulfonate?
4-acetamido-5-methyl-2-propan-2-ylbenzenesulfonate has a molecular weight of 270.33 g/mol, XLogP of 1.98, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-acetamido-5-methyl-2-propan-2-ylbenzenesulfonate is sourced from PubChem (CID 177277130), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).