phenyl 5-cyanopentane-1-sulfonate

C12H15NO3S — CID 11459445

IUPACphenyl 5-cyanopentane-1-sulfonate
SMILESN#CCCCCCS(=O)(=O)Oc1ccccc1
InChIInChI=1S/C12H15NO3S/c13-10-6-1-2-7-11-17(14,15)16-12-8-4-3-5-9-12/h3-5,8-9H,1-2,6-7,11H2
InChIKeyDYYHTWMMYSEHIP-UHFFFAOYSA-N
MW253.32 g/mol
LogP2.48
Rot. Bonds7

About phenyl 5-cyanopentane-1-sulfonate

phenyl 5-cyanopentane-1-sulfonate (PubChem CID 11459445) has the molecular formula C12H15NO3S and a molecular weight of 253.32 g/mol. Its IUPAC name is phenyl 5-cyanopentane-1-sulfonate.

Molecular Properties

Compound Namephenyl 5-cyanopentane-1-sulfonate
PubChem CID11459445
Molecular FormulaC12H15NO3S
Molecular Weight253.32 g/mol
Exact Mass253.08
IUPAC Namephenyl 5-cyanopentane-1-sulfonate
SMILESN#CCCCCCS(=O)(=O)Oc1ccccc1
InChIInChI=1S/C12H15NO3S/c13-10-6-1-2-7-11-17(14,15)16-12-8-4-3-5-9-12/h3-5,8-9H,1-2,6-7,11H2
InChIKeyDYYHTWMMYSEHIP-UHFFFAOYSA-N
XLogP2.48
TPSA67.16 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500253.32
LogP ≤ 52.48
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze phenyl 5-cyanopentane-1-sulfonate 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

Phenyl ethenesulfonate
CID 564920
Phenyl Methanesulfonate
CID 316170
Phenyl pentadecane-1-sulfonate
CID 20478723
Phenyl cyanomethanesulfonate
CID 12030821
Phenyl ethanesulfonate
CID 18755837
Phenyl 2-sulfanylethanesulfonate
CID 24812712
Ethanimidic acid, 2-(phenoxysulfonyl)-, methyl ester
CID 12030822
Phenyl 3,3-dimethylbutane-1-sulfonate
CID 11368497
phenyl (E)-2-(4-cyanophenyl)ethenesulfonate
CID 11989821
Phenyl dodecane sulfonate
CID 53998862
Phenyl octane sulfonate
CID 54338587
Phenyl tetradecane-1-sulfonate
CID 57134303

Frequently Asked Questions

What is the IUPAC name of phenyl 5-cyanopentane-1-sulfonate?
The IUPAC name of phenyl 5-cyanopentane-1-sulfonate (CID 11459445) is phenyl 5-cyanopentane-1-sulfonate.
What is the SMILES notation for phenyl 5-cyanopentane-1-sulfonate?
The canonical SMILES for phenyl 5-cyanopentane-1-sulfonate is N#CCCCCCS(=O)(=O)Oc1ccccc1.
What is the InChIKey of phenyl 5-cyanopentane-1-sulfonate?
The InChIKey is DYYHTWMMYSEHIP-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15NO3S/c13-10-6-1-2-7-11-17(14,15)16-12-8-4-3-5-9-12/h3-5,8-9H,1-2,6-7,11H2.
What are the key properties of phenyl 5-cyanopentane-1-sulfonate?
phenyl 5-cyanopentane-1-sulfonate has a molecular weight of 253.32 g/mol, XLogP of 2.48, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for phenyl 5-cyanopentane-1-sulfonate is sourced from PubChem (CID 11459445), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).