octan-2-ylsulfonylbenzene

C14H22O2S — CID 4049028

IUPACoctan-2-ylsulfonylbenzene
SMILESCCCCCCC(C)S(=O)(=O)c1ccccc1
InChIInChI=1S/C14H22O2S/c1-3-4-5-7-10-13(2)17(15,16)14-11-8-6-9-12-14/h6,8-9,11-13H,3-5,7,10H2,1-2H3
InChIKeyPNIHDTDKDYLWPI-UHFFFAOYSA-N
MW254.39 g/mol
LogP3.82
Rot. Bonds7

About octan-2-ylsulfonylbenzene

octan-2-ylsulfonylbenzene (PubChem CID 4049028) has the molecular formula C14H22O2S and a molecular weight of 254.39 g/mol. Its IUPAC name is octan-2-ylsulfonylbenzene.

Molecular Properties

Compound Nameoctan-2-ylsulfonylbenzene
PubChem CID4049028
Molecular FormulaC14H22O2S
Molecular Weight254.39 g/mol
Exact Mass254.13
IUPAC Nameoctan-2-ylsulfonylbenzene
SMILESCCCCCCC(C)S(=O)(=O)c1ccccc1
InChIInChI=1S/C14H22O2S/c1-3-4-5-7-10-13(2)17(15,16)14-11-8-6-9-12-14/h6,8-9,11-13H,3-5,7,10H2,1-2H3
InChIKeyPNIHDTDKDYLWPI-UHFFFAOYSA-N
XLogP3.82
TPSA34.14 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500254.39
LogP ≤ 53.82
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of octan-2-ylsulfonylbenzene?
The IUPAC name of octan-2-ylsulfonylbenzene (CID 4049028) is octan-2-ylsulfonylbenzene.
What is the SMILES notation for octan-2-ylsulfonylbenzene?
The canonical SMILES for octan-2-ylsulfonylbenzene is CCCCCCC(C)S(=O)(=O)c1ccccc1.
What is the InChIKey of octan-2-ylsulfonylbenzene?
The InChIKey is PNIHDTDKDYLWPI-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H22O2S/c1-3-4-5-7-10-13(2)17(15,16)14-11-8-6-9-12-14/h6,8-9,11-13H,3-5,7,10H2,1-2H3.
What are the key properties of octan-2-ylsulfonylbenzene?
octan-2-ylsulfonylbenzene has a molecular weight of 254.39 g/mol, XLogP of 3.82, 7 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for octan-2-ylsulfonylbenzene is sourced from PubChem (CID 4049028), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).