1,1-bis(benzenesulfonyl)-1-fluorotridecan-3-ol

C25H35FO5S2 — CID 169094621

IUPAC1,1-bis(benzenesulfonyl)-1-fluorotridecan-3-ol
SMILESCCCCCCCCCCC(O)CC(F)(S(=O)(=O)c1ccccc1)S(=O)(=O)c1ccccc1
InChIInChI=1S/C25H35FO5S2/c1-2-3-4-5-6-7-8-11-16-22(27)21-25(26,32(28,29)23-17-12-9-13-18-23)33(30,31)24-19-14-10-15-20-24/h9-10,12-15,17-20,22,27H,2-8,11,16,21H2,1H3
InChIKeyJQXVXFSXHGYQIO-UHFFFAOYSA-N
MW498.68 g/mol
LogP5.84
Rot. Bonds15

About 1,1-bis(benzenesulfonyl)-1-fluorotridecan-3-ol

1,1-bis(benzenesulfonyl)-1-fluorotridecan-3-ol (PubChem CID 169094621) has the molecular formula C25H35FO5S2 and a molecular weight of 498.68 g/mol. Its IUPAC name is 1,1-bis(benzenesulfonyl)-1-fluorotridecan-3-ol.

Molecular Properties

Compound Name1,1-bis(benzenesulfonyl)-1-fluorotridecan-3-ol
PubChem CID169094621
Molecular FormulaC25H35FO5S2
Molecular Weight498.68 g/mol
Exact Mass498.19
IUPAC Name1,1-bis(benzenesulfonyl)-1-fluorotridecan-3-ol
SMILESCCCCCCCCCCC(O)CC(F)(S(=O)(=O)c1ccccc1)S(=O)(=O)c1ccccc1
InChIInChI=1S/C25H35FO5S2/c1-2-3-4-5-6-7-8-11-16-22(27)21-25(26,32(28,29)23-17-12-9-13-18-23)33(30,31)24-19-14-10-15-20-24/h9-10,12-15,17-20,22,27H,2-8,11,16,21H2,1H3
InChIKeyJQXVXFSXHGYQIO-UHFFFAOYSA-N
XLogP5.84
TPSA88.51 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds15
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500498.68
LogP ≤ 55.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1,1-bis(benzenesulfonyl)-1-fluorotridecan-3-ol?
The IUPAC name of 1,1-bis(benzenesulfonyl)-1-fluorotridecan-3-ol (CID 169094621) is 1,1-bis(benzenesulfonyl)-1-fluorotridecan-3-ol.
What is the SMILES notation for 1,1-bis(benzenesulfonyl)-1-fluorotridecan-3-ol?
The canonical SMILES for 1,1-bis(benzenesulfonyl)-1-fluorotridecan-3-ol is CCCCCCCCCCC(O)CC(F)(S(=O)(=O)c1ccccc1)S(=O)(=O)c1ccccc1.
What is the InChIKey of 1,1-bis(benzenesulfonyl)-1-fluorotridecan-3-ol?
The InChIKey is JQXVXFSXHGYQIO-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H35FO5S2/c1-2-3-4-5-6-7-8-11-16-22(27)21-25(26,32(28,29)23-17-12-9-13-18-23)33(30,31)24-19-14-10-15-20-24/h9-10,12-15,17-20,22,27H,2-8,11,16,21H2,1H3.
What are the key properties of 1,1-bis(benzenesulfonyl)-1-fluorotridecan-3-ol?
1,1-bis(benzenesulfonyl)-1-fluorotridecan-3-ol has a molecular weight of 498.68 g/mol, XLogP of 5.84, 15 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1,1-bis(benzenesulfonyl)-1-fluorotridecan-3-ol is sourced from PubChem (CID 169094621), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).