1,2,3,4,5-pentamethyl-6-non-8-enylsulfonylbenzene

C20H32O2S — CID 23466552

IUPAC1,2,3,4,5-pentamethyl-6-non-8-enylsulfonylbenzene
SMILESC=CCCCCCCCS(=O)(=O)c1c(C)c(C)c(C)c(C)c1C
InChIInChI=1S/C20H32O2S/c1-7-8-9-10-11-12-13-14-23(21,22)20-18(5)16(3)15(2)17(4)19(20)6/h7H,1,8-14H2,2-6H3
InChIKeyQGJFXPGFGFNDNG-UHFFFAOYSA-N
MW336.54 g/mol
LogP5.53
Rot. Bonds9

About 1,2,3,4,5-pentamethyl-6-non-8-enylsulfonylbenzene

1,2,3,4,5-pentamethyl-6-non-8-enylsulfonylbenzene (PubChem CID 23466552) has the molecular formula C20H32O2S and a molecular weight of 336.54 g/mol. Its IUPAC name is 1,2,3,4,5-pentamethyl-6-non-8-enylsulfonylbenzene.

Molecular Properties

Compound Name1,2,3,4,5-pentamethyl-6-non-8-enylsulfonylbenzene
PubChem CID23466552
Molecular FormulaC20H32O2S
Molecular Weight336.54 g/mol
Exact Mass336.21
IUPAC Name1,2,3,4,5-pentamethyl-6-non-8-enylsulfonylbenzene
SMILESC=CCCCCCCCS(=O)(=O)c1c(C)c(C)c(C)c(C)c1C
InChIInChI=1S/C20H32O2S/c1-7-8-9-10-11-12-13-14-23(21,22)20-18(5)16(3)15(2)17(4)19(20)6/h7H,1,8-14H2,2-6H3
InChIKeyQGJFXPGFGFNDNG-UHFFFAOYSA-N
XLogP5.53
TPSA34.14 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds9
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500336.54
LogP ≤ 55.53
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1,2,3,4,5-pentamethyl-6-non-8-enylsulfonylbenzene?
The IUPAC name of 1,2,3,4,5-pentamethyl-6-non-8-enylsulfonylbenzene (CID 23466552) is 1,2,3,4,5-pentamethyl-6-non-8-enylsulfonylbenzene.
What is the SMILES notation for 1,2,3,4,5-pentamethyl-6-non-8-enylsulfonylbenzene?
The canonical SMILES for 1,2,3,4,5-pentamethyl-6-non-8-enylsulfonylbenzene is C=CCCCCCCCS(=O)(=O)c1c(C)c(C)c(C)c(C)c1C.
What is the InChIKey of 1,2,3,4,5-pentamethyl-6-non-8-enylsulfonylbenzene?
The InChIKey is QGJFXPGFGFNDNG-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H32O2S/c1-7-8-9-10-11-12-13-14-23(21,22)20-18(5)16(3)15(2)17(4)19(20)6/h7H,1,8-14H2,2-6H3.
What are the key properties of 1,2,3,4,5-pentamethyl-6-non-8-enylsulfonylbenzene?
1,2,3,4,5-pentamethyl-6-non-8-enylsulfonylbenzene has a molecular weight of 336.54 g/mol, XLogP of 5.53, 9 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1,2,3,4,5-pentamethyl-6-non-8-enylsulfonylbenzene is sourced from PubChem (CID 23466552), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).