hexan-2-ylsulfonylmethylbenzene

C13H20O2S — CID 155261825

IUPAChexan-2-ylsulfonylmethylbenzene
SMILESCCCCC(C)S(=O)(=O)Cc1ccccc1
InChIInChI=1S/C13H20O2S/c1-3-4-8-12(2)16(14,15)11-13-9-6-5-7-10-13/h5-7,9-10,12H,3-4,8,11H2,1-2H3
InChIKeyLWZVGCIUOXCVTJ-UHFFFAOYSA-N
MW240.37 g/mol
LogP3.18
Rot. Bonds6

About hexan-2-ylsulfonylmethylbenzene

hexan-2-ylsulfonylmethylbenzene (PubChem CID 155261825) has the molecular formula C13H20O2S and a molecular weight of 240.37 g/mol. Its IUPAC name is hexan-2-ylsulfonylmethylbenzene.

Molecular Properties

Compound Namehexan-2-ylsulfonylmethylbenzene
PubChem CID155261825
Molecular FormulaC13H20O2S
Molecular Weight240.37 g/mol
Exact Mass240.12
IUPAC Namehexan-2-ylsulfonylmethylbenzene
SMILESCCCCC(C)S(=O)(=O)Cc1ccccc1
InChIInChI=1S/C13H20O2S/c1-3-4-8-12(2)16(14,15)11-13-9-6-5-7-10-13/h5-7,9-10,12H,3-4,8,11H2,1-2H3
InChIKeyLWZVGCIUOXCVTJ-UHFFFAOYSA-N
XLogP3.18
TPSA34.14 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500240.37
LogP ≤ 53.18
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of hexan-2-ylsulfonylmethylbenzene?
The IUPAC name of hexan-2-ylsulfonylmethylbenzene (CID 155261825) is hexan-2-ylsulfonylmethylbenzene.
What is the SMILES notation for hexan-2-ylsulfonylmethylbenzene?
The canonical SMILES for hexan-2-ylsulfonylmethylbenzene is CCCCC(C)S(=O)(=O)Cc1ccccc1.
What is the InChIKey of hexan-2-ylsulfonylmethylbenzene?
The InChIKey is LWZVGCIUOXCVTJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20O2S/c1-3-4-8-12(2)16(14,15)11-13-9-6-5-7-10-13/h5-7,9-10,12H,3-4,8,11H2,1-2H3.
What are the key properties of hexan-2-ylsulfonylmethylbenzene?
hexan-2-ylsulfonylmethylbenzene has a molecular weight of 240.37 g/mol, XLogP of 3.18, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for hexan-2-ylsulfonylmethylbenzene is sourced from PubChem (CID 155261825), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).