2-[4-(2-methylpropyl)phenyl]sulfonylethyl nitrate

C12H17NO5S — CID 139756370

IUPAC2-[4-(2-methylpropyl)phenyl]sulfonylethyl nitrate
SMILESCC(C)Cc1ccc(S(=O)(=O)CCO[N+](=O)[O-])cc1
InChIInChI=1S/C12H17NO5S/c1-10(2)9-11-3-5-12(6-4-11)19(16,17)8-7-18-13(14)15/h3-6,10H,7-9H2,1-2H3
InChIKeyIKCLFMHDXIOYHL-UHFFFAOYSA-N
MW287.34 g/mol
LogP1.87
Rot. Bonds7

About 2-[4-(2-methylpropyl)phenyl]sulfonylethyl nitrate

2-[4-(2-methylpropyl)phenyl]sulfonylethyl nitrate (PubChem CID 139756370) has the molecular formula C12H17NO5S and a molecular weight of 287.34 g/mol. Its IUPAC name is 2-[4-(2-methylpropyl)phenyl]sulfonylethyl nitrate.

Molecular Properties

Compound Name2-[4-(2-methylpropyl)phenyl]sulfonylethyl nitrate
PubChem CID139756370
Molecular FormulaC12H17NO5S
Molecular Weight287.34 g/mol
Exact Mass287.08
IUPAC Name2-[4-(2-methylpropyl)phenyl]sulfonylethyl nitrate
SMILESCC(C)Cc1ccc(S(=O)(=O)CCO[N+](=O)[O-])cc1
InChIInChI=1S/C12H17NO5S/c1-10(2)9-11-3-5-12(6-4-11)19(16,17)8-7-18-13(14)15/h3-6,10H,7-9H2,1-2H3
InChIKeyIKCLFMHDXIOYHL-UHFFFAOYSA-N
XLogP1.87
TPSA86.51 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.34
LogP ≤ 51.87
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 2-[4-(2-methylpropyl)phenyl]sulfonylethyl nitrate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

3-[4-(2-methylpropyl)phenyl]sulfonylpropanoic acid
CID 93189570
1-(3-chloropropylsulfonyl)-4-(2-methylpropyl)benzene
CID 93189797
1,4-bis(2-methoxyethylsulfonyl)benzene
CID 121011835
1-(2-methylpropyl)-4-(nitromethyl)benzene
CID 139904795
3-methyl-1-(4-propylsulfonylphenyl)butan-2-ol
CID 63205185
N-methyl-4-(2-methylpropyl)benzenesulfonamide
CID 19684296
N,N-dimethyl-4-(2-methylpropyl)benzenesulfonamide
CID 14574391
ethane;1-(2-methoxyethylsulfonyl)-4-propan-2-ylbenzene
CID 145380405
ethane;2-methylpropylbenzene;2-methylpropylsulfonylbenzene
CID 160599750
N-[2-(4-bromophenyl)sulfonylethyl]-1-[4-(2-methylpropyl)phenyl]ethanamine
CID 42913850
4-(2-methylpropyl)-N-propan-2-ylbenzenesulfonamide
CID 19681167
2-[4-(3-methylbutylsulfonyl)phenyl]acetic acid
CID 43440376

Frequently Asked Questions

What is the IUPAC name of 2-[4-(2-methylpropyl)phenyl]sulfonylethyl nitrate?
The IUPAC name of 2-[4-(2-methylpropyl)phenyl]sulfonylethyl nitrate (CID 139756370) is 2-[4-(2-methylpropyl)phenyl]sulfonylethyl nitrate.
What is the SMILES notation for 2-[4-(2-methylpropyl)phenyl]sulfonylethyl nitrate?
The canonical SMILES for 2-[4-(2-methylpropyl)phenyl]sulfonylethyl nitrate is CC(C)Cc1ccc(S(=O)(=O)CCO[N+](=O)[O-])cc1.
What is the InChIKey of 2-[4-(2-methylpropyl)phenyl]sulfonylethyl nitrate?
The InChIKey is IKCLFMHDXIOYHL-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17NO5S/c1-10(2)9-11-3-5-12(6-4-11)19(16,17)8-7-18-13(14)15/h3-6,10H,7-9H2,1-2H3.
What are the key properties of 2-[4-(2-methylpropyl)phenyl]sulfonylethyl nitrate?
2-[4-(2-methylpropyl)phenyl]sulfonylethyl nitrate has a molecular weight of 287.34 g/mol, XLogP of 1.87, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(2-methylpropyl)phenyl]sulfonylethyl nitrate is sourced from PubChem (CID 139756370), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).