1,2,3,4,5-pentafluoro-6-propan-2-ylsulfonylbenzene

C9H7F5O2S — CID 90209217

IUPAC1,2,3,4,5-pentafluoro-6-propan-2-ylsulfonylbenzene
SMILESCC(C)S(=O)(=O)c1c(F)c(F)c(F)c(F)c1F
InChIInChI=1S/C9H7F5O2S/c1-3(2)17(15,16)9-7(13)5(11)4(10)6(12)8(9)14/h3H,1-2H3
InChIKeyDGALGRSHMAUQGK-UHFFFAOYSA-N
MW274.21 g/mol
LogP2.56
Rot. Bonds2

About 1,2,3,4,5-pentafluoro-6-propan-2-ylsulfonylbenzene

1,2,3,4,5-pentafluoro-6-propan-2-ylsulfonylbenzene (PubChem CID 90209217) has the molecular formula C9H7F5O2S and a molecular weight of 274.21 g/mol. Its IUPAC name is 1,2,3,4,5-pentafluoro-6-propan-2-ylsulfonylbenzene.

Molecular Properties

Compound Name1,2,3,4,5-pentafluoro-6-propan-2-ylsulfonylbenzene
PubChem CID90209217
Molecular FormulaC9H7F5O2S
Molecular Weight274.21 g/mol
Exact Mass274.01
IUPAC Name1,2,3,4,5-pentafluoro-6-propan-2-ylsulfonylbenzene
SMILESCC(C)S(=O)(=O)c1c(F)c(F)c(F)c(F)c1F
InChIInChI=1S/C9H7F5O2S/c1-3(2)17(15,16)9-7(13)5(11)4(10)6(12)8(9)14/h3H,1-2H3
InChIKeyDGALGRSHMAUQGK-UHFFFAOYSA-N
XLogP2.56
TPSA34.14 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500274.21
LogP ≤ 52.56
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-propan-2-ylsulfonylbenzene?
The IUPAC name of 1,2,3,4,5-pentafluoro-6-propan-2-ylsulfonylbenzene (CID 90209217) is 1,2,3,4,5-pentafluoro-6-propan-2-ylsulfonylbenzene.
What is the SMILES notation for 1,2,3,4,5-pentafluoro-6-propan-2-ylsulfonylbenzene?
The canonical SMILES for 1,2,3,4,5-pentafluoro-6-propan-2-ylsulfonylbenzene is CC(C)S(=O)(=O)c1c(F)c(F)c(F)c(F)c1F.
What is the InChIKey of 1,2,3,4,5-pentafluoro-6-propan-2-ylsulfonylbenzene?
The InChIKey is DGALGRSHMAUQGK-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H7F5O2S/c1-3(2)17(15,16)9-7(13)5(11)4(10)6(12)8(9)14/h3H,1-2H3.
What are the key properties of 1,2,3,4,5-pentafluoro-6-propan-2-ylsulfonylbenzene?
1,2,3,4,5-pentafluoro-6-propan-2-ylsulfonylbenzene has a molecular weight of 274.21 g/mol, XLogP of 2.56, 2 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-propan-2-ylsulfonylbenzene is sourced from PubChem (CID 90209217), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).