3-hydroxy-1-[(1R,6S)-2,2,6-trimethylcyclohexyl]hexane-1-sulfonyl fluoride

C15H29FO3S — CID 54477023

IUPAC3-hydroxy-1-[(1R,6S)-2,2,6-trimethylcyclohexyl]hexane-1-sulfonyl fluoride
SMILESCCCC(O)CC([C@@H]1[C@@H](C)CCCC1(C)C)S(=O)(=O)F
InChIInChI=1S/C15H29FO3S/c1-5-7-12(17)10-13(20(16,18)19)14-11(2)8-6-9-15(14,3)4/h11-14,17H,5-10H2,1-4H3/t11-,12?,13?,14-/m0/s1
InChIKeyXMHPHLMEDJLXTO-ABXWRUBCSA-N
MW308.46 g/mol
LogP3.67
Rot. Bonds6

About 3-hydroxy-1-[(1R,6S)-2,2,6-trimethylcyclohexyl]hexane-1-sulfonyl fluoride

3-hydroxy-1-[(1R,6S)-2,2,6-trimethylcyclohexyl]hexane-1-sulfonyl fluoride (PubChem CID 54477023) has the molecular formula C15H29FO3S and a molecular weight of 308.46 g/mol. Its IUPAC name is 3-hydroxy-1-[(1R,6S)-2,2,6-trimethylcyclohexyl]hexane-1-sulfonyl fluoride.

Molecular Properties

Compound Name3-hydroxy-1-[(1R,6S)-2,2,6-trimethylcyclohexyl]hexane-1-sulfonyl fluoride
PubChem CID54477023
Molecular FormulaC15H29FO3S
Molecular Weight308.46 g/mol
Exact Mass308.18
IUPAC Name3-hydroxy-1-[(1R,6S)-2,2,6-trimethylcyclohexyl]hexane-1-sulfonyl fluoride
SMILESCCCC(O)CC([C@@H]1[C@@H](C)CCCC1(C)C)S(=O)(=O)F
InChIInChI=1S/C15H29FO3S/c1-5-7-12(17)10-13(20(16,18)19)14-11(2)8-6-9-15(14,3)4/h11-14,17H,5-10H2,1-4H3/t11-,12?,13?,14-/m0/s1
InChIKeyXMHPHLMEDJLXTO-ABXWRUBCSA-N
XLogP3.67
TPSA54.37 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.46
LogP ≤ 53.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-hydroxy-1-[(1R,6S)-2,2,6-trimethylcyclohexyl]hexane-1-sulfonyl fluoride?
The IUPAC name of 3-hydroxy-1-[(1R,6S)-2,2,6-trimethylcyclohexyl]hexane-1-sulfonyl fluoride (CID 54477023) is 3-hydroxy-1-[(1R,6S)-2,2,6-trimethylcyclohexyl]hexane-1-sulfonyl fluoride.
What is the SMILES notation for 3-hydroxy-1-[(1R,6S)-2,2,6-trimethylcyclohexyl]hexane-1-sulfonyl fluoride?
The canonical SMILES for 3-hydroxy-1-[(1R,6S)-2,2,6-trimethylcyclohexyl]hexane-1-sulfonyl fluoride is CCCC(O)CC([C@@H]1[C@@H](C)CCCC1(C)C)S(=O)(=O)F.
What is the InChIKey of 3-hydroxy-1-[(1R,6S)-2,2,6-trimethylcyclohexyl]hexane-1-sulfonyl fluoride?
The InChIKey is XMHPHLMEDJLXTO-ABXWRUBCSA-N. The full InChI is InChI=1S/C15H29FO3S/c1-5-7-12(17)10-13(20(16,18)19)14-11(2)8-6-9-15(14,3)4/h11-14,17H,5-10H2,1-4H3/t11-,12?,13?,14-/m0/s1.
What are the key properties of 3-hydroxy-1-[(1R,6S)-2,2,6-trimethylcyclohexyl]hexane-1-sulfonyl fluoride?
3-hydroxy-1-[(1R,6S)-2,2,6-trimethylcyclohexyl]hexane-1-sulfonyl fluoride has a molecular weight of 308.46 g/mol, XLogP of 3.67, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-hydroxy-1-[(1R,6S)-2,2,6-trimethylcyclohexyl]hexane-1-sulfonyl fluoride is sourced from PubChem (CID 54477023), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).