(6-chloro-1,1,2,2,3,3,4,4,5,5,6,6-dodecafluorohexyl)sulfonylmethylbenzene

C13H7ClF12O2S — CID 100922652

IUPAC(6-chloro-1,1,2,2,3,3,4,4,5,5,6,6-dodecafluorohexyl)sulfonylmethylbenzene
SMILESO=S(=O)(Cc1ccccc1)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)Cl
InChIInChI=1S/C13H7ClF12O2S/c14-12(23,24)10(19,20)8(15,16)9(17,18)11(21,22)13(25,26)29(27,28)6-7-4-2-1-3-5-7/h1-5H,6H2
InChIKeyXSOFTGYPZKROJE-UHFFFAOYSA-N
MW490.69 g/mol
LogP5.57
Rot. Bonds8

About (6-chloro-1,1,2,2,3,3,4,4,5,5,6,6-dodecafluorohexyl)sulfonylmethylbenzene

(6-chloro-1,1,2,2,3,3,4,4,5,5,6,6-dodecafluorohexyl)sulfonylmethylbenzene (PubChem CID 100922652) has the molecular formula C13H7ClF12O2S and a molecular weight of 490.69 g/mol. Its IUPAC name is (6-chloro-1,1,2,2,3,3,4,4,5,5,6,6-dodecafluorohexyl)sulfonylmethylbenzene.

Molecular Properties

Compound Name(6-chloro-1,1,2,2,3,3,4,4,5,5,6,6-dodecafluorohexyl)sulfonylmethylbenzene
PubChem CID100922652
Molecular FormulaC13H7ClF12O2S
Molecular Weight490.69 g/mol
Exact Mass489.97
IUPAC Name(6-chloro-1,1,2,2,3,3,4,4,5,5,6,6-dodecafluorohexyl)sulfonylmethylbenzene
SMILESO=S(=O)(Cc1ccccc1)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)Cl
InChIInChI=1S/C13H7ClF12O2S/c14-12(23,24)10(19,20)8(15,16)9(17,18)11(21,22)13(25,26)29(27,28)6-7-4-2-1-3-5-7/h1-5H,6H2
InChIKeyXSOFTGYPZKROJE-UHFFFAOYSA-N
XLogP5.57
TPSA34.14 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500490.69
LogP ≤ 55.57
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (6-chloro-1,1,2,2,3,3,4,4,5,5,6,6-dodecafluorohexyl)sulfonylmethylbenzene?
The IUPAC name of (6-chloro-1,1,2,2,3,3,4,4,5,5,6,6-dodecafluorohexyl)sulfonylmethylbenzene (CID 100922652) is (6-chloro-1,1,2,2,3,3,4,4,5,5,6,6-dodecafluorohexyl)sulfonylmethylbenzene.
What is the SMILES notation for (6-chloro-1,1,2,2,3,3,4,4,5,5,6,6-dodecafluorohexyl)sulfonylmethylbenzene?
The canonical SMILES for (6-chloro-1,1,2,2,3,3,4,4,5,5,6,6-dodecafluorohexyl)sulfonylmethylbenzene is O=S(=O)(Cc1ccccc1)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)Cl.
What is the InChIKey of (6-chloro-1,1,2,2,3,3,4,4,5,5,6,6-dodecafluorohexyl)sulfonylmethylbenzene?
The InChIKey is XSOFTGYPZKROJE-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H7ClF12O2S/c14-12(23,24)10(19,20)8(15,16)9(17,18)11(21,22)13(25,26)29(27,28)6-7-4-2-1-3-5-7/h1-5H,6H2.
What are the key properties of (6-chloro-1,1,2,2,3,3,4,4,5,5,6,6-dodecafluorohexyl)sulfonylmethylbenzene?
(6-chloro-1,1,2,2,3,3,4,4,5,5,6,6-dodecafluorohexyl)sulfonylmethylbenzene has a molecular weight of 490.69 g/mol, XLogP of 5.57, 8 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (6-chloro-1,1,2,2,3,3,4,4,5,5,6,6-dodecafluorohexyl)sulfonylmethylbenzene is sourced from PubChem (CID 100922652), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).