methyl 2-butyl-2-(4-nitrophenyl)sulfonylhexanoate

C17H25NO6S — CID 15146857

IUPACmethyl 2-butyl-2-(4-nitrophenyl)sulfonylhexanoate
SMILESCCCCC(CCCC)(C(=O)OC)S(=O)(=O)c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C17H25NO6S/c1-4-6-12-17(13-7-5-2,16(19)24-3)25(22,23)15-10-8-14(9-11-15)18(20)21/h8-11H,4-7,12-13H2,1-3H3
InChIKeyMKMODBAEYZSOOK-UHFFFAOYSA-N
MW371.46 g/mol
LogP3.66
Rot. Bonds10

About methyl 2-butyl-2-(4-nitrophenyl)sulfonylhexanoate

methyl 2-butyl-2-(4-nitrophenyl)sulfonylhexanoate (PubChem CID 15146857) has the molecular formula C17H25NO6S and a molecular weight of 371.46 g/mol. Its IUPAC name is methyl 2-butyl-2-(4-nitrophenyl)sulfonylhexanoate.

Molecular Properties

Compound Namemethyl 2-butyl-2-(4-nitrophenyl)sulfonylhexanoate
PubChem CID15146857
Molecular FormulaC17H25NO6S
Molecular Weight371.46 g/mol
Exact Mass371.14
IUPAC Namemethyl 2-butyl-2-(4-nitrophenyl)sulfonylhexanoate
SMILESCCCCC(CCCC)(C(=O)OC)S(=O)(=O)c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C17H25NO6S/c1-4-6-12-17(13-7-5-2,16(19)24-3)25(22,23)15-10-8-14(9-11-15)18(20)21/h8-11H,4-7,12-13H2,1-3H3
InChIKeyMKMODBAEYZSOOK-UHFFFAOYSA-N
XLogP3.66
TPSA103.58 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500371.46
LogP ≤ 53.66
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze methyl 2-butyl-2-(4-nitrophenyl)sulfonylhexanoate 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

4-(4-Nitrophenyl)sulfonyl-4-phenylbutan-2-one
CID 2851677
Methyl(p-nitrophenylsulfonyl)acetate
CID 14931215
Methyl 3-(4-nitrophenyl)sulfinylpropanoate
CID 15177545
2-[(4-Nitrophenyl)sulfonyl]cyclopentanecarboxylic acid
CID 2927151
trans-fluoro (1R,2S)-2-ethenyl-1-(4-nitrophenyl)sulfonylcyclopropane-1-carboxylate
CID 137422036
Tert-butyl 3-[5-nitro-2-(trifluoromethylsulfonyl)phenyl]propanoate
CID 153017395
Ethyl 2-(benzenesulfonyl)-2-(4-nitrophenyl)acetate
CID 11057204
Ethyl 2-(benzenesulfonyl)-2-methylsulfanyl-2-(4-nitrophenyl)acetate
CID 11825409
Ethyl 2-(4-nitrophenyl)sulfonylpropanoate
CID 15146852
4-(4-Nitrophenyl)sulfonyl-3a,4,7,7a-tetrahydro-2-benzofuran-1,3-dione
CID 85823175
Cyclopropanecarboxylic acid, 1-((4-nitrophenyl)sulfonyl)-, methyl ester
CID 86451
Cyclopropanecarboxylic acid, 1-((4-nitrophenyl)sulfonyl)-, 1-methylethyl ester
CID 86452

Frequently Asked Questions

What is the IUPAC name of methyl 2-butyl-2-(4-nitrophenyl)sulfonylhexanoate?
The IUPAC name of methyl 2-butyl-2-(4-nitrophenyl)sulfonylhexanoate (CID 15146857) is methyl 2-butyl-2-(4-nitrophenyl)sulfonylhexanoate.
What is the SMILES notation for methyl 2-butyl-2-(4-nitrophenyl)sulfonylhexanoate?
The canonical SMILES for methyl 2-butyl-2-(4-nitrophenyl)sulfonylhexanoate is CCCCC(CCCC)(C(=O)OC)S(=O)(=O)c1ccc([N+](=O)[O-])cc1.
What is the InChIKey of methyl 2-butyl-2-(4-nitrophenyl)sulfonylhexanoate?
The InChIKey is MKMODBAEYZSOOK-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H25NO6S/c1-4-6-12-17(13-7-5-2,16(19)24-3)25(22,23)15-10-8-14(9-11-15)18(20)21/h8-11H,4-7,12-13H2,1-3H3.
What are the key properties of methyl 2-butyl-2-(4-nitrophenyl)sulfonylhexanoate?
methyl 2-butyl-2-(4-nitrophenyl)sulfonylhexanoate has a molecular weight of 371.46 g/mol, XLogP of 3.66, 10 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-butyl-2-(4-nitrophenyl)sulfonylhexanoate is sourced from PubChem (CID 15146857), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).