5-(4-fluorophenyl)sulfonyl-2,5-dimethylhexan-2-ol

C14H21FO3S — CID 70259231

IUPAC5-(4-fluorophenyl)sulfonyl-2,5-dimethylhexan-2-ol
SMILESCC(C)(O)CCC(C)(C)S(=O)(=O)c1ccc(F)cc1
InChIInChI=1S/C14H21FO3S/c1-13(2,16)9-10-14(3,4)19(17,18)12-7-5-11(15)6-8-12/h5-8,16H,9-10H2,1-4H3
InChIKeyFBENLUJPFWZDLI-UHFFFAOYSA-N
MW288.38 g/mol
LogP2.93
Rot. Bonds5

About 5-(4-fluorophenyl)sulfonyl-2,5-dimethylhexan-2-ol

5-(4-fluorophenyl)sulfonyl-2,5-dimethylhexan-2-ol (PubChem CID 70259231) has the molecular formula C14H21FO3S and a molecular weight of 288.38 g/mol. Its IUPAC name is 5-(4-fluorophenyl)sulfonyl-2,5-dimethylhexan-2-ol.

Molecular Properties

Compound Name5-(4-fluorophenyl)sulfonyl-2,5-dimethylhexan-2-ol
PubChem CID70259231
Molecular FormulaC14H21FO3S
Molecular Weight288.38 g/mol
Exact Mass288.12
IUPAC Name5-(4-fluorophenyl)sulfonyl-2,5-dimethylhexan-2-ol
SMILESCC(C)(O)CCC(C)(C)S(=O)(=O)c1ccc(F)cc1
InChIInChI=1S/C14H21FO3S/c1-13(2,16)9-10-14(3,4)19(17,18)12-7-5-11(15)6-8-12/h5-8,16H,9-10H2,1-4H3
InChIKeyFBENLUJPFWZDLI-UHFFFAOYSA-N
XLogP2.93
TPSA54.37 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.38
LogP ≤ 52.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 5-(4-fluorophenyl)sulfonyl-2,5-dimethylhexan-2-ol?
The IUPAC name of 5-(4-fluorophenyl)sulfonyl-2,5-dimethylhexan-2-ol (CID 70259231) is 5-(4-fluorophenyl)sulfonyl-2,5-dimethylhexan-2-ol.
What is the SMILES notation for 5-(4-fluorophenyl)sulfonyl-2,5-dimethylhexan-2-ol?
The canonical SMILES for 5-(4-fluorophenyl)sulfonyl-2,5-dimethylhexan-2-ol is CC(C)(O)CCC(C)(C)S(=O)(=O)c1ccc(F)cc1.
What is the InChIKey of 5-(4-fluorophenyl)sulfonyl-2,5-dimethylhexan-2-ol?
The InChIKey is FBENLUJPFWZDLI-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H21FO3S/c1-13(2,16)9-10-14(3,4)19(17,18)12-7-5-11(15)6-8-12/h5-8,16H,9-10H2,1-4H3.
What are the key properties of 5-(4-fluorophenyl)sulfonyl-2,5-dimethylhexan-2-ol?
5-(4-fluorophenyl)sulfonyl-2,5-dimethylhexan-2-ol has a molecular weight of 288.38 g/mol, XLogP of 2.93, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(4-fluorophenyl)sulfonyl-2,5-dimethylhexan-2-ol is sourced from PubChem (CID 70259231), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).