[(1S)-1-cyano-3-methylbutyl] 4-nitrobenzenesulfonate

C12H14N2O5S — CID 87531348

IUPAC[(1S)-1-cyano-3-methylbutyl] 4-nitrobenzenesulfonate
SMILESCC(C)C[C@@H](C#N)OS(=O)(=O)c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C12H14N2O5S/c1-9(2)7-11(8-13)19-20(17,18)12-5-3-10(4-6-12)14(15)16/h3-6,9,11H,7H2,1-2H3/t11-/m0/s1
InChIKeyOMLGELOAJMUAAM-NSHDSACASA-N
MW298.32 g/mol
LogP2.24
Rot. Bonds6

About [(1S)-1-cyano-3-methylbutyl] 4-nitrobenzenesulfonate

[(1S)-1-cyano-3-methylbutyl] 4-nitrobenzenesulfonate (PubChem CID 87531348) has the molecular formula C12H14N2O5S and a molecular weight of 298.32 g/mol. Its IUPAC name is [(1S)-1-cyano-3-methylbutyl] 4-nitrobenzenesulfonate.

Molecular Properties

Compound Name[(1S)-1-cyano-3-methylbutyl] 4-nitrobenzenesulfonate
PubChem CID87531348
Molecular FormulaC12H14N2O5S
Molecular Weight298.32 g/mol
Exact Mass298.06
IUPAC Name[(1S)-1-cyano-3-methylbutyl] 4-nitrobenzenesulfonate
SMILESCC(C)C[C@@H](C#N)OS(=O)(=O)c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C12H14N2O5S/c1-9(2)7-11(8-13)19-20(17,18)12-5-3-10(4-6-12)14(15)16/h3-6,9,11H,7H2,1-2H3/t11-/m0/s1
InChIKeyOMLGELOAJMUAAM-NSHDSACASA-N
XLogP2.24
TPSA110.30 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.32
LogP ≤ 52.24
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'}, {'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

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Related Compounds

ethyl 5-methyl-3-(4-nitrophenyl)sulfonyloxy-2-oxohexanoate
CID 10643073
ethyl 3-(4-nitrophenyl)sulfonyloxy-2-oxobutanoate
CID 10687930
N-(1-cyanoethyl)-4-nitrobenzenesulfonamide
CID 61122442
[(E)-prop-1-enyl] 4-nitrobenzenesulfonate
CID 91421350
2-hydroxyethyl 4-nitrobenzenesulfonate
CID 87287801
trimethyl-(4-nitrophenyl)sulfonylphosphanium
CID 155358476
1-nitro-4-propan-2-ylsulfonylbenzene
CID 4228077
4-methylpentan-2-yl 4-methylbenzenesulfonate
CID 11021507
[(2S)-4-methylpentan-2-yl] 4-methylbenzenesulfonate
CID 126764418
N-(2-amino-4-methylpentyl)-4-nitrobenzenesulfonamide
CID 43606335
4-chloropentyl 4-nitrobenzenesulfonate
CID 121221877
[chloro(phenyl)methyl] 4-nitrobenzenesulfonate
CID 151342937

Frequently Asked Questions

What is the IUPAC name of [(1S)-1-cyano-3-methylbutyl] 4-nitrobenzenesulfonate?
The IUPAC name of [(1S)-1-cyano-3-methylbutyl] 4-nitrobenzenesulfonate (CID 87531348) is [(1S)-1-cyano-3-methylbutyl] 4-nitrobenzenesulfonate.
What is the SMILES notation for [(1S)-1-cyano-3-methylbutyl] 4-nitrobenzenesulfonate?
The canonical SMILES for [(1S)-1-cyano-3-methylbutyl] 4-nitrobenzenesulfonate is CC(C)C[C@@H](C#N)OS(=O)(=O)c1ccc([N+](=O)[O-])cc1.
What is the InChIKey of [(1S)-1-cyano-3-methylbutyl] 4-nitrobenzenesulfonate?
The InChIKey is OMLGELOAJMUAAM-NSHDSACASA-N. The full InChI is InChI=1S/C12H14N2O5S/c1-9(2)7-11(8-13)19-20(17,18)12-5-3-10(4-6-12)14(15)16/h3-6,9,11H,7H2,1-2H3/t11-/m0/s1.
What are the key properties of [(1S)-1-cyano-3-methylbutyl] 4-nitrobenzenesulfonate?
[(1S)-1-cyano-3-methylbutyl] 4-nitrobenzenesulfonate has a molecular weight of 298.32 g/mol, XLogP of 2.24, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S)-1-cyano-3-methylbutyl] 4-nitrobenzenesulfonate is sourced from PubChem (CID 87531348), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).