hexylsulfonylsulfanylmethylbenzene

C13H20O2S2 — CID 21134927

IUPAChexylsulfonylsulfanylmethylbenzene
SMILESCCCCCCS(=O)(=O)SCc1ccccc1
InChIInChI=1S/C13H20O2S2/c1-2-3-4-8-11-17(14,15)16-12-13-9-6-5-7-10-13/h5-7,9-10H,2-4,8,11-12H2,1H3
InChIKeyKEWVAAJGXYSDPR-UHFFFAOYSA-N
MW272.43 g/mol
LogP3.83
Rot. Bonds8

About hexylsulfonylsulfanylmethylbenzene

hexylsulfonylsulfanylmethylbenzene (PubChem CID 21134927) has the molecular formula C13H20O2S2 and a molecular weight of 272.43 g/mol. Its IUPAC name is hexylsulfonylsulfanylmethylbenzene.

Molecular Properties

Compound Namehexylsulfonylsulfanylmethylbenzene
PubChem CID21134927
Molecular FormulaC13H20O2S2
Molecular Weight272.43 g/mol
Exact Mass272.09
IUPAC Namehexylsulfonylsulfanylmethylbenzene
SMILESCCCCCCS(=O)(=O)SCc1ccccc1
InChIInChI=1S/C13H20O2S2/c1-2-3-4-8-11-17(14,15)16-12-13-9-6-5-7-10-13/h5-7,9-10H,2-4,8,11-12H2,1H3
InChIKeyKEWVAAJGXYSDPR-UHFFFAOYSA-N
XLogP3.83
TPSA34.14 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.43
LogP ≤ 53.83
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

pentylsulfonylsulfanylbenzene
CID 12696096
1-pentylsulfanylsulfonylhexane
CID 89211517
1-hexylsulfonylsulfanylhexane
CID 13183990
N-benzylpentadecane-1-sulfonamide
CID 14025944
hexadecyl 2-benzylsulfanylethanesulfonate
CID 175115308
2-octylsulfonylpropylbenzene
CID 154336475
alumane;benzyl hexadecane-1-sulfonate
CID 174278447
(heptyldisulfanyl)methylbenzene
CID 141419061
S-benzyl dodecanethioate;S-benzyl tetradecanethioate
CID 161441582
hexakis(decane);ethylbenzene
CID 173398562
disodium;undecylbenzene;sulfate
CID 159605897
1-dodecyl-4-(sulfosulfanylmethyl)benzene
CID 159048152

Frequently Asked Questions

What is the IUPAC name of hexylsulfonylsulfanylmethylbenzene?
The IUPAC name of hexylsulfonylsulfanylmethylbenzene (CID 21134927) is hexylsulfonylsulfanylmethylbenzene.
What is the SMILES notation for hexylsulfonylsulfanylmethylbenzene?
The canonical SMILES for hexylsulfonylsulfanylmethylbenzene is CCCCCCS(=O)(=O)SCc1ccccc1.
What is the InChIKey of hexylsulfonylsulfanylmethylbenzene?
The InChIKey is KEWVAAJGXYSDPR-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20O2S2/c1-2-3-4-8-11-17(14,15)16-12-13-9-6-5-7-10-13/h5-7,9-10H,2-4,8,11-12H2,1H3.
What are the key properties of hexylsulfonylsulfanylmethylbenzene?
hexylsulfonylsulfanylmethylbenzene has a molecular weight of 272.43 g/mol, XLogP of 3.83, 8 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for hexylsulfonylsulfanylmethylbenzene is sourced from PubChem (CID 21134927), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).