1,2,3,4,5-pentafluoro-6-(2-methylpropylsulfonyl)benzene

C10H9F5O2S — CID 174832649

IUPAC1,2,3,4,5-pentafluoro-6-(2-methylpropylsulfonyl)benzene
SMILESCC(C)CS(=O)(=O)c1c(F)c(F)c(F)c(F)c1F
InChIInChI=1S/C10H9F5O2S/c1-4(2)3-18(16,17)10-8(14)6(12)5(11)7(13)9(10)15/h4H,3H2,1-2H3
InChIKeyQTXGBLXAHQUMFM-UHFFFAOYSA-N
MW288.24 g/mol
LogP2.81
Rot. Bonds3

About 1,2,3,4,5-pentafluoro-6-(2-methylpropylsulfonyl)benzene

1,2,3,4,5-pentafluoro-6-(2-methylpropylsulfonyl)benzene (PubChem CID 174832649) has the molecular formula C10H9F5O2S and a molecular weight of 288.24 g/mol. Its IUPAC name is 1,2,3,4,5-pentafluoro-6-(2-methylpropylsulfonyl)benzene.

Molecular Properties

Compound Name1,2,3,4,5-pentafluoro-6-(2-methylpropylsulfonyl)benzene
PubChem CID174832649
Molecular FormulaC10H9F5O2S
Molecular Weight288.24 g/mol
Exact Mass288.02
IUPAC Name1,2,3,4,5-pentafluoro-6-(2-methylpropylsulfonyl)benzene
SMILESCC(C)CS(=O)(=O)c1c(F)c(F)c(F)c(F)c1F
InChIInChI=1S/C10H9F5O2S/c1-4(2)3-18(16,17)10-8(14)6(12)5(11)7(13)9(10)15/h4H,3H2,1-2H3
InChIKeyQTXGBLXAHQUMFM-UHFFFAOYSA-N
XLogP2.81
TPSA34.14 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.24
LogP ≤ 52.81
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1,2,3,4,5-pentafluoro-6-(2-methylpropylsulfonyl)benzene?
The IUPAC name of 1,2,3,4,5-pentafluoro-6-(2-methylpropylsulfonyl)benzene (CID 174832649) is 1,2,3,4,5-pentafluoro-6-(2-methylpropylsulfonyl)benzene.
What is the SMILES notation for 1,2,3,4,5-pentafluoro-6-(2-methylpropylsulfonyl)benzene?
The canonical SMILES for 1,2,3,4,5-pentafluoro-6-(2-methylpropylsulfonyl)benzene is CC(C)CS(=O)(=O)c1c(F)c(F)c(F)c(F)c1F.
What is the InChIKey of 1,2,3,4,5-pentafluoro-6-(2-methylpropylsulfonyl)benzene?
The InChIKey is QTXGBLXAHQUMFM-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H9F5O2S/c1-4(2)3-18(16,17)10-8(14)6(12)5(11)7(13)9(10)15/h4H,3H2,1-2H3.
What are the key properties of 1,2,3,4,5-pentafluoro-6-(2-methylpropylsulfonyl)benzene?
1,2,3,4,5-pentafluoro-6-(2-methylpropylsulfonyl)benzene has a molecular weight of 288.24 g/mol, XLogP of 2.81, 3 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-pentafluoro-6-(2-methylpropylsulfonyl)benzene is sourced from PubChem (CID 174832649), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).