2-(4-dodecylphenyl)sulfonyl-2-phenylacetonitrile

C26H35NO2S — CID 151175268

IUPAC2-(4-dodecylphenyl)sulfonyl-2-phenylacetonitrile
SMILESCCCCCCCCCCCCc1ccc(S(=O)(=O)C(C#N)c2ccccc2)cc1
InChIInChI=1S/C26H35NO2S/c1-2-3-4-5-6-7-8-9-10-12-15-23-18-20-25(21-19-23)30(28,29)26(22-27)24-16-13-11-14-17-24/h11,13-14,16-21,26H,2-10,12,15H2,1H3
InChIKeyNDDFHOUPHVCZCW-UHFFFAOYSA-N
MW425.64 g/mol
LogP7.19
Rot. Bonds14

About 2-(4-dodecylphenyl)sulfonyl-2-phenylacetonitrile

2-(4-dodecylphenyl)sulfonyl-2-phenylacetonitrile (PubChem CID 151175268) has the molecular formula C26H35NO2S and a molecular weight of 425.64 g/mol. Its IUPAC name is 2-(4-dodecylphenyl)sulfonyl-2-phenylacetonitrile.

Molecular Properties

Compound Name2-(4-dodecylphenyl)sulfonyl-2-phenylacetonitrile
PubChem CID151175268
Molecular FormulaC26H35NO2S
Molecular Weight425.64 g/mol
Exact Mass425.24
IUPAC Name2-(4-dodecylphenyl)sulfonyl-2-phenylacetonitrile
SMILESCCCCCCCCCCCCc1ccc(S(=O)(=O)C(C#N)c2ccccc2)cc1
InChIInChI=1S/C26H35NO2S/c1-2-3-4-5-6-7-8-9-10-12-15-23-18-20-25(21-19-23)30(28,29)26(22-27)24-16-13-11-14-17-24/h11,13-14,16-21,26H,2-10,12,15H2,1H3
InChIKeyNDDFHOUPHVCZCW-UHFFFAOYSA-N
XLogP7.19
TPSA57.93 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds14
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500425.64
LogP ≤ 57.19
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(2S)-2-(4-hexylphenyl)-2-phenylacetonitrile
CID 129387434
disodium;undecylbenzene;sulfate
CID 159605897
N-(4-anilinophenyl)-4-hexylbenzenesulfonamide
CID 84552335
4-nonylbenzenesulfonate
CID 15764481
4-icosylbenzenesulfonate
CID 59513322
1-pentadecyl-4-phenylbenzene
CID 57166115
octylbenzene
CID 16607
octacosylbenzene
CID 14228596
pentadecane;pentadecylbenzene
CID 174970881
octaoctacontylbenzene
CID 165359374
pentanonacontylbenzene
CID 165359347
barium(2+);bis(4-tetracontylbenzenesulfonate)
CID 101306566

Frequently Asked Questions

What is the IUPAC name of 2-(4-dodecylphenyl)sulfonyl-2-phenylacetonitrile?
The IUPAC name of 2-(4-dodecylphenyl)sulfonyl-2-phenylacetonitrile (CID 151175268) is 2-(4-dodecylphenyl)sulfonyl-2-phenylacetonitrile.
What is the SMILES notation for 2-(4-dodecylphenyl)sulfonyl-2-phenylacetonitrile?
The canonical SMILES for 2-(4-dodecylphenyl)sulfonyl-2-phenylacetonitrile is CCCCCCCCCCCCc1ccc(S(=O)(=O)C(C#N)c2ccccc2)cc1.
What is the InChIKey of 2-(4-dodecylphenyl)sulfonyl-2-phenylacetonitrile?
The InChIKey is NDDFHOUPHVCZCW-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H35NO2S/c1-2-3-4-5-6-7-8-9-10-12-15-23-18-20-25(21-19-23)30(28,29)26(22-27)24-16-13-11-14-17-24/h11,13-14,16-21,26H,2-10,12,15H2,1H3.
What are the key properties of 2-(4-dodecylphenyl)sulfonyl-2-phenylacetonitrile?
2-(4-dodecylphenyl)sulfonyl-2-phenylacetonitrile has a molecular weight of 425.64 g/mol, XLogP of 7.19, 14 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-dodecylphenyl)sulfonyl-2-phenylacetonitrile is sourced from PubChem (CID 151175268), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).