1-bromo-9-(4,4,5,5,5-pentafluoropentylsulfonyl)nonane

C14H24BrF5O2S — CID 22131092

IUPAC1-bromo-9-(4,4,5,5,5-pentafluoropentylsulfonyl)nonane
SMILESO=S(=O)(CCCCCCCCCBr)CCCC(F)(F)C(F)(F)F
InChIInChI=1S/C14H24BrF5O2S/c15-10-6-4-2-1-3-5-7-11-23(21,22)12-8-9-13(16,17)14(18,19)20/h1-12H2
InChIKeyRUNXGQRYZNXSRS-UHFFFAOYSA-N
MW431.31 g/mol
LogP5.50
Rot. Bonds13

About 1-bromo-9-(4,4,5,5,5-pentafluoropentylsulfonyl)nonane

1-bromo-9-(4,4,5,5,5-pentafluoropentylsulfonyl)nonane (PubChem CID 22131092) has the molecular formula C14H24BrF5O2S and a molecular weight of 431.31 g/mol. Its IUPAC name is 1-bromo-9-(4,4,5,5,5-pentafluoropentylsulfonyl)nonane.

Molecular Properties

Compound Name1-bromo-9-(4,4,5,5,5-pentafluoropentylsulfonyl)nonane
PubChem CID22131092
Molecular FormulaC14H24BrF5O2S
Molecular Weight431.31 g/mol
Exact Mass430.06
IUPAC Name1-bromo-9-(4,4,5,5,5-pentafluoropentylsulfonyl)nonane
SMILESO=S(=O)(CCCCCCCCCBr)CCCC(F)(F)C(F)(F)F
InChIInChI=1S/C14H24BrF5O2S/c15-10-6-4-2-1-3-5-7-11-23(21,22)12-8-9-13(16,17)14(18,19)20/h1-12H2
InChIKeyRUNXGQRYZNXSRS-UHFFFAOYSA-N
XLogP5.50
TPSA34.14 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds13
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500431.31
LogP ≤ 55.50
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'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 1-bromo-9-(4,4,5,5,5-pentafluoropentylsulfonyl)nonane?
The IUPAC name of 1-bromo-9-(4,4,5,5,5-pentafluoropentylsulfonyl)nonane (CID 22131092) is 1-bromo-9-(4,4,5,5,5-pentafluoropentylsulfonyl)nonane.
What is the SMILES notation for 1-bromo-9-(4,4,5,5,5-pentafluoropentylsulfonyl)nonane?
The canonical SMILES for 1-bromo-9-(4,4,5,5,5-pentafluoropentylsulfonyl)nonane is O=S(=O)(CCCCCCCCCBr)CCCC(F)(F)C(F)(F)F.
What is the InChIKey of 1-bromo-9-(4,4,5,5,5-pentafluoropentylsulfonyl)nonane?
The InChIKey is RUNXGQRYZNXSRS-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H24BrF5O2S/c15-10-6-4-2-1-3-5-7-11-23(21,22)12-8-9-13(16,17)14(18,19)20/h1-12H2.
What are the key properties of 1-bromo-9-(4,4,5,5,5-pentafluoropentylsulfonyl)nonane?
1-bromo-9-(4,4,5,5,5-pentafluoropentylsulfonyl)nonane has a molecular weight of 431.31 g/mol, XLogP of 5.50, 13 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-bromo-9-(4,4,5,5,5-pentafluoropentylsulfonyl)nonane is sourced from PubChem (CID 22131092), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).