[(1R)-1-phenylbut-3-enyl] 3-cyano-6-methylpyridine-2-sulfonate

C17H16N2O3S — CID 174465071

IUPAC[(1R)-1-phenylbut-3-enyl] 3-cyano-6-methylpyridine-2-sulfonate
SMILESC=CC[C@@H](OS(=O)(=O)c1nc(C)ccc1C#N)c1ccccc1
InChIInChI=1S/C17H16N2O3S/c1-3-7-16(14-8-5-4-6-9-14)22-23(20,21)17-15(12-18)11-10-13(2)19-17/h3-6,8-11,16H,1,7H2,2H3/t16-/m1/s1
InChIKeyRWWDZNPTNLNQQI-MRXNPFEDSA-N
MW328.39 g/mol
LogP3.28
Rot. Bonds6

About [(1R)-1-phenylbut-3-enyl] 3-cyano-6-methylpyridine-2-sulfonate

[(1R)-1-phenylbut-3-enyl] 3-cyano-6-methylpyridine-2-sulfonate (PubChem CID 174465071) has the molecular formula C17H16N2O3S and a molecular weight of 328.39 g/mol. Its IUPAC name is [(1R)-1-phenylbut-3-enyl] 3-cyano-6-methylpyridine-2-sulfonate.

Molecular Properties

Compound Name[(1R)-1-phenylbut-3-enyl] 3-cyano-6-methylpyridine-2-sulfonate
PubChem CID174465071
Molecular FormulaC17H16N2O3S
Molecular Weight328.39 g/mol
Exact Mass328.09
IUPAC Name[(1R)-1-phenylbut-3-enyl] 3-cyano-6-methylpyridine-2-sulfonate
SMILESC=CC[C@@H](OS(=O)(=O)c1nc(C)ccc1C#N)c1ccccc1
InChIInChI=1S/C17H16N2O3S/c1-3-7-16(14-8-5-4-6-9-14)22-23(20,21)17-15(12-18)11-10-13(2)19-17/h3-6,8-11,16H,1,7H2,2H3/t16-/m1/s1
InChIKeyRWWDZNPTNLNQQI-MRXNPFEDSA-N
XLogP3.28
TPSA80.05 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.39
LogP ≤ 53.28
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

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Related Compounds

1-phenylbut-3-enyl hydrogen sulfate
CID 87479107
2-(3-chloro-2-methylpropyl)sulfonyl-6-methylpyridine-3-carbonitrile
CID 66103349
1-phenylpent-4-enyl 4-methylbenzenesulfonate
CID 11174533
trimethyl-[(S)-phenyl-[(1S)-1-phenylbut-3-enoxy]methyl]silane
CID 15532498
2-cyano-N-pent-4-en-2-ylbenzenesulfonamide
CID 113317113
[(1R)-1-phenylbut-3-enyl] prop-2-enoate
CID 11195026
chloromethyl-dimethyl-(1-phenylbut-3-enoxy)silane
CID 10729668
tert-butyl-dimethyl-(1-phenylbut-3-enoxy)silane
CID 11230810
1-phenylbut-3-enyl carbamate
CID 126509930
CID 10779896
CID 10779896
6-phenyl-2-prop-2-enylsulfanylpyridine-3-carbonitrile
CID 2056242
4-(1-trimethylsilyloxybut-3-enyl)benzonitrile
CID 132540414

Frequently Asked Questions

What is the IUPAC name of [(1R)-1-phenylbut-3-enyl] 3-cyano-6-methylpyridine-2-sulfonate?
The IUPAC name of [(1R)-1-phenylbut-3-enyl] 3-cyano-6-methylpyridine-2-sulfonate (CID 174465071) is [(1R)-1-phenylbut-3-enyl] 3-cyano-6-methylpyridine-2-sulfonate.
What is the SMILES notation for [(1R)-1-phenylbut-3-enyl] 3-cyano-6-methylpyridine-2-sulfonate?
The canonical SMILES for [(1R)-1-phenylbut-3-enyl] 3-cyano-6-methylpyridine-2-sulfonate is C=CC[C@@H](OS(=O)(=O)c1nc(C)ccc1C#N)c1ccccc1.
What is the InChIKey of [(1R)-1-phenylbut-3-enyl] 3-cyano-6-methylpyridine-2-sulfonate?
The InChIKey is RWWDZNPTNLNQQI-MRXNPFEDSA-N. The full InChI is InChI=1S/C17H16N2O3S/c1-3-7-16(14-8-5-4-6-9-14)22-23(20,21)17-15(12-18)11-10-13(2)19-17/h3-6,8-11,16H,1,7H2,2H3/t16-/m1/s1.
What are the key properties of [(1R)-1-phenylbut-3-enyl] 3-cyano-6-methylpyridine-2-sulfonate?
[(1R)-1-phenylbut-3-enyl] 3-cyano-6-methylpyridine-2-sulfonate has a molecular weight of 328.39 g/mol, XLogP of 3.28, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R)-1-phenylbut-3-enyl] 3-cyano-6-methylpyridine-2-sulfonate is sourced from PubChem (CID 174465071), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).