6-(4-cyanophenyl)hexane-1-sulfinate

C13H16NO2S- — CID 57090297

IUPAC6-(4-cyanophenyl)hexane-1-sulfinate
SMILESN#Cc1ccc(CCCCCCS(=O)[O-])cc1
InChIInChI=1S/C13H17NO2S/c14-11-13-8-6-12(7-9-13)5-3-1-2-4-10-17(15)16/h6-9H,1-5,10H2,(H,15,16)/p-1
InChIKeyROZAULDHPMMKSU-UHFFFAOYSA-M
MW250.34 g/mol
LogP2.54
Rot. Bonds7

About 6-(4-cyanophenyl)hexane-1-sulfinate

6-(4-cyanophenyl)hexane-1-sulfinate (PubChem CID 57090297) has the molecular formula C13H16NO2S- and a molecular weight of 250.34 g/mol. Its IUPAC name is 6-(4-cyanophenyl)hexane-1-sulfinate.

Molecular Properties

Compound Name6-(4-cyanophenyl)hexane-1-sulfinate
PubChem CID57090297
Molecular FormulaC13H16NO2S-
Molecular Weight250.34 g/mol
Exact Mass250.09
IUPAC Name6-(4-cyanophenyl)hexane-1-sulfinate
SMILESN#Cc1ccc(CCCCCCS(=O)[O-])cc1
InChIInChI=1S/C13H17NO2S/c14-11-13-8-6-12(7-9-13)5-3-1-2-4-10-17(15)16/h6-9H,1-5,10H2,(H,15,16)/p-1
InChIKeyROZAULDHPMMKSU-UHFFFAOYSA-M
XLogP2.54
TPSA63.92 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500250.34
LogP ≤ 52.54
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

4-(8-phenyloctyl)benzonitrile
CID 21257462
4-heptylbenzonitrile
CID 575863
4-(5-aminopentyl)benzonitrile
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4-[4-(5-phenylpentyl)phenyl]benzonitrile
CID 101022686
4-(3-cyanopropyl)benzonitrile
CID 83927462
4-[2-(4-pentylphenyl)ethynyl]benzonitrile
CID 57358257
4-hex-5-enylbenzonitrile
CID 582246
4-[2-(4-heptylphenyl)ethenyl]benzonitrile
CID 71383392
4-[[4-[4-(methylamino)butyl]phenyl]methyl]benzonitrile
CID 143700295
4-(2-hydroxyethyl)benzonitrile
CID 2800815
4-[4-(7-triethylsilylheptyl)phenyl]benzonitrile
CID 139630757
4-[(1E,3E)-4-(4-dodecylphenyl)buta-1,3-dienyl]benzonitrile
CID 101235338

Frequently Asked Questions

What is the IUPAC name of 6-(4-cyanophenyl)hexane-1-sulfinate?
The IUPAC name of 6-(4-cyanophenyl)hexane-1-sulfinate (CID 57090297) is 6-(4-cyanophenyl)hexane-1-sulfinate.
What is the SMILES notation for 6-(4-cyanophenyl)hexane-1-sulfinate?
The canonical SMILES for 6-(4-cyanophenyl)hexane-1-sulfinate is N#Cc1ccc(CCCCCCS(=O)[O-])cc1.
What is the InChIKey of 6-(4-cyanophenyl)hexane-1-sulfinate?
The InChIKey is ROZAULDHPMMKSU-UHFFFAOYSA-M. The full InChI is InChI=1S/C13H17NO2S/c14-11-13-8-6-12(7-9-13)5-3-1-2-4-10-17(15)16/h6-9H,1-5,10H2,(H,15,16)/p-1.
What are the key properties of 6-(4-cyanophenyl)hexane-1-sulfinate?
6-(4-cyanophenyl)hexane-1-sulfinate has a molecular weight of 250.34 g/mol, XLogP of 2.54, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(4-cyanophenyl)hexane-1-sulfinate is sourced from PubChem (CID 57090297), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).