4-methylpent-4-enyl 4-nitrobenzenesulfonate

C12H15NO5S — CID 131850679

IUPAC4-methylpent-4-enyl 4-nitrobenzenesulfonate
SMILESC=C(C)CCCOS(=O)(=O)c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C12H15NO5S/c1-10(2)4-3-9-18-19(16,17)12-7-5-11(6-8-12)13(14)15/h5-8H,1,3-4,9H2,2H3
InChIKeyOLLVNGORMOHRKA-UHFFFAOYSA-N
MW285.32 g/mol
LogP2.66
Rot. Bonds7

About 4-methylpent-4-enyl 4-nitrobenzenesulfonate

4-methylpent-4-enyl 4-nitrobenzenesulfonate (PubChem CID 131850679) has the molecular formula C12H15NO5S and a molecular weight of 285.32 g/mol. Its IUPAC name is 4-methylpent-4-enyl 4-nitrobenzenesulfonate.

Molecular Properties

Compound Name4-methylpent-4-enyl 4-nitrobenzenesulfonate
PubChem CID131850679
Molecular FormulaC12H15NO5S
Molecular Weight285.32 g/mol
Exact Mass285.07
IUPAC Name4-methylpent-4-enyl 4-nitrobenzenesulfonate
SMILESC=C(C)CCCOS(=O)(=O)c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C12H15NO5S/c1-10(2)4-3-9-18-19(16,17)12-7-5-11(6-8-12)13(14)15/h5-8H,1,3-4,9H2,2H3
InChIKeyOLLVNGORMOHRKA-UHFFFAOYSA-N
XLogP2.66
TPSA86.51 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.32
LogP ≤ 52.66
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

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Related Compounds

2-hydroxyethyl 4-nitrobenzenesulfonate
CID 87287801
4-chloropentyl 4-nitrobenzenesulfonate
CID 121221877
but-3-enyl 4-nitrobenzenesulfonate
CID 11334370
3-thiocyanatopropyl 4-nitrobenzenesulfonate
CID 102233867
4-oxopentyl 4-methylbenzenesulfonate
CID 12570315
2-[4-[(2-methylpropan-2-yl)oxycarbonylamino]butanoylamino]ethyl 4-nitrobenzenesulfonate
CID 88912548
[4-(3-oxobutyl)phenyl] 4-nitrobenzenesulfonate
CID 4849969
[3,4-dimethylidene-6-(4-methylphenyl)sulfonyloxyhexyl] 4-methylbenzenesulfonate
CID 15321034
2-thiophen-2-ylethyl 4-nitrobenzenesulfonate
CID 59356725
[(E)-prop-1-enyl] 4-nitrobenzenesulfonate
CID 91421350
3-oxobutyl 4-methylbenzenesulfonate
CID 71361686
3-[1-(4-nitrophenyl)triazol-4-yl]propyl 4-methylbenzenesulfonate
CID 122455337

Frequently Asked Questions

What is the IUPAC name of 4-methylpent-4-enyl 4-nitrobenzenesulfonate?
The IUPAC name of 4-methylpent-4-enyl 4-nitrobenzenesulfonate (CID 131850679) is 4-methylpent-4-enyl 4-nitrobenzenesulfonate.
What is the SMILES notation for 4-methylpent-4-enyl 4-nitrobenzenesulfonate?
The canonical SMILES for 4-methylpent-4-enyl 4-nitrobenzenesulfonate is C=C(C)CCCOS(=O)(=O)c1ccc([N+](=O)[O-])cc1.
What is the InChIKey of 4-methylpent-4-enyl 4-nitrobenzenesulfonate?
The InChIKey is OLLVNGORMOHRKA-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15NO5S/c1-10(2)4-3-9-18-19(16,17)12-7-5-11(6-8-12)13(14)15/h5-8H,1,3-4,9H2,2H3.
What are the key properties of 4-methylpent-4-enyl 4-nitrobenzenesulfonate?
4-methylpent-4-enyl 4-nitrobenzenesulfonate has a molecular weight of 285.32 g/mol, XLogP of 2.66, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methylpent-4-enyl 4-nitrobenzenesulfonate is sourced from PubChem (CID 131850679), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).