[(2R,3S)-1,1,1-trifluoro-3-hydroxy-5-methylhex-5-en-2-yl] 4-methylbenzenesulfonate

C14H17F3O4S — CID 100987257

IUPAC[(2R,3S)-1,1,1-trifluoro-3-hydroxy-5-methylhex-5-en-2-yl] 4-methylbenzenesulfonate
SMILESC=C(C)C[C@H](O)[C@@H](OS(=O)(=O)c1ccc(C)cc1)C(F)(F)F
InChIInChI=1S/C14H17F3O4S/c1-9(2)8-12(18)13(14(15,16)17)21-22(19,20)11-6-4-10(3)5-7-11/h4-7,12-13,18H,1,8H2,2-3H3/t12-,13+/m0/s1
InChIKeyLNNZTSMFANGXNR-QWHCGFSZSA-N
MW338.35 g/mol
LogP2.96
Rot. Bonds6

About [(2R,3S)-1,1,1-trifluoro-3-hydroxy-5-methylhex-5-en-2-yl] 4-methylbenzenesulfonate

[(2R,3S)-1,1,1-trifluoro-3-hydroxy-5-methylhex-5-en-2-yl] 4-methylbenzenesulfonate (PubChem CID 100987257) has the molecular formula C14H17F3O4S and a molecular weight of 338.35 g/mol. Its IUPAC name is [(2R,3S)-1,1,1-trifluoro-3-hydroxy-5-methylhex-5-en-2-yl] 4-methylbenzenesulfonate.

Molecular Properties

Compound Name[(2R,3S)-1,1,1-trifluoro-3-hydroxy-5-methylhex-5-en-2-yl] 4-methylbenzenesulfonate
PubChem CID100987257
Molecular FormulaC14H17F3O4S
Molecular Weight338.35 g/mol
Exact Mass338.08
IUPAC Name[(2R,3S)-1,1,1-trifluoro-3-hydroxy-5-methylhex-5-en-2-yl] 4-methylbenzenesulfonate
SMILESC=C(C)C[C@H](O)[C@@H](OS(=O)(=O)c1ccc(C)cc1)C(F)(F)F
InChIInChI=1S/C14H17F3O4S/c1-9(2)8-12(18)13(14(15,16)17)21-22(19,20)11-6-4-10(3)5-7-11/h4-7,12-13,18H,1,8H2,2-3H3/t12-,13+/m0/s1
InChIKeyLNNZTSMFANGXNR-QWHCGFSZSA-N
XLogP2.96
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.35
LogP ≤ 52.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

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Related Compounds

(2-hydroxy-2,5-dimethylhex-5-en-3-yl) 4-methylbenzenesulfonate
CID 118011189
1,1,1,3,3-pentafluoropropan-2-yl 4-methylbenzenesulfonate;sulfo ethanesulfonate
CID 160630375
3,3,3-trifluoro-2-(4-methylphenyl)sulfonyloxypropane-1-sulfonic acid
CID 129061748
1-(4-methylphenyl)sulfonyloxyethyl 4-methylbenzenesulfonate
CID 54380954
2-methylprop-2-enyl 4-methylbenzenesulfonate
CID 10955266
[(2R,3R,4R,5R)-2,5-dihydroxy-3,4,6-tris-(4-methylphenyl)sulfonyloxyhexyl] 4-methylbenzenesulfonate
CID 10557292
1-(trifluoromethylsulfanyl)ethyl 4-methylbenzenesulfonate
CID 87666651
[(2R)-3-fluoro-3-methylbutan-2-yl] 4-methylbenzenesulfonate
CID 134895663
[(1R)-2-bromo-1-hydroxyethyl] 4-methylbenzenesulfonate
CID 134933987
4-methyl-2-(4-methylphenyl)sulfonylpent-4-enoic acid
CID 11953713
[(2R,3S,4R,5S)-1,3,4,6-tetrahydroxy-5-(4-methylphenyl)sulfonyloxyhexan-2-yl] 4-methylbenzenesulfonate
CID 98525545
[(1R)-1-hydroxybutyl] 4-methylbenzenesulfonate
CID 87258202

Frequently Asked Questions

What is the IUPAC name of [(2R,3S)-1,1,1-trifluoro-3-hydroxy-5-methylhex-5-en-2-yl] 4-methylbenzenesulfonate?
The IUPAC name of [(2R,3S)-1,1,1-trifluoro-3-hydroxy-5-methylhex-5-en-2-yl] 4-methylbenzenesulfonate (CID 100987257) is [(2R,3S)-1,1,1-trifluoro-3-hydroxy-5-methylhex-5-en-2-yl] 4-methylbenzenesulfonate.
What is the SMILES notation for [(2R,3S)-1,1,1-trifluoro-3-hydroxy-5-methylhex-5-en-2-yl] 4-methylbenzenesulfonate?
The canonical SMILES for [(2R,3S)-1,1,1-trifluoro-3-hydroxy-5-methylhex-5-en-2-yl] 4-methylbenzenesulfonate is C=C(C)C[C@H](O)[C@@H](OS(=O)(=O)c1ccc(C)cc1)C(F)(F)F.
What is the InChIKey of [(2R,3S)-1,1,1-trifluoro-3-hydroxy-5-methylhex-5-en-2-yl] 4-methylbenzenesulfonate?
The InChIKey is LNNZTSMFANGXNR-QWHCGFSZSA-N. The full InChI is InChI=1S/C14H17F3O4S/c1-9(2)8-12(18)13(14(15,16)17)21-22(19,20)11-6-4-10(3)5-7-11/h4-7,12-13,18H,1,8H2,2-3H3/t12-,13+/m0/s1.
What are the key properties of [(2R,3S)-1,1,1-trifluoro-3-hydroxy-5-methylhex-5-en-2-yl] 4-methylbenzenesulfonate?
[(2R,3S)-1,1,1-trifluoro-3-hydroxy-5-methylhex-5-en-2-yl] 4-methylbenzenesulfonate has a molecular weight of 338.35 g/mol, XLogP of 2.96, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,3S)-1,1,1-trifluoro-3-hydroxy-5-methylhex-5-en-2-yl] 4-methylbenzenesulfonate is sourced from PubChem (CID 100987257), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).