(E)-1,1-difluoro-2-methyl-6-phenylhex-3-en-1-ol;methanesulfonic acid

C14H20F2O4S — CID 171377662

IUPAC(E)-1,1-difluoro-2-methyl-6-phenylhex-3-en-1-ol;methanesulfonic acid
SMILESCC(/C=C/CCc1ccccc1)C(O)(F)F.CS(=O)(=O)O
InChIInChI=1S/C13H16F2O.CH4O3S/c1-11(13(14,15)16)7-5-6-10-12-8-3-2-4-9-12;1-5(2,3)4/h2-5,7-9,11,16H,6,10H2,1H3;1H3,(H,2,3,4)/b7-5+;
InChIKeyRKVAPUZJYZBBPR-GZOLSCHFSA-N
MW322.37 g/mol
LogP2.90
Rot. Bonds5

About (E)-1,1-difluoro-2-methyl-6-phenylhex-3-en-1-ol;methanesulfonic acid

(E)-1,1-difluoro-2-methyl-6-phenylhex-3-en-1-ol;methanesulfonic acid (PubChem CID 171377662) has the molecular formula C14H20F2O4S and a molecular weight of 322.37 g/mol. Its IUPAC name is (E)-1,1-difluoro-2-methyl-6-phenylhex-3-en-1-ol;methanesulfonic acid.

Molecular Properties

Compound Name(E)-1,1-difluoro-2-methyl-6-phenylhex-3-en-1-ol;methanesulfonic acid
PubChem CID171377662
Molecular FormulaC14H20F2O4S
Molecular Weight322.37 g/mol
Exact Mass322.11
IUPAC Name(E)-1,1-difluoro-2-methyl-6-phenylhex-3-en-1-ol;methanesulfonic acid
SMILESCC(/C=C/CCc1ccccc1)C(O)(F)F.CS(=O)(=O)O
InChIInChI=1S/C13H16F2O.CH4O3S/c1-11(13(14,15)16)7-5-6-10-12-8-3-2-4-9-12;1-5(2,3)4/h2-5,7-9,11,16H,6,10H2,1H3;1H3,(H,2,3,4)/b7-5+;
InChIKeyRKVAPUZJYZBBPR-GZOLSCHFSA-N
XLogP2.90
TPSA74.60 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.37
LogP ≤ 52.90
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Related Compounds

[(Z)-5-methylhex-3-enyl]benzene
CID 13403768
3-[(E)-6-phenylhex-3-en-2-yl]pentane-2,4-dione
CID 122393603
(Z)-2-methyl-7-phenylhept-4-en-3-one
CID 101116591
(2R)-2-hydroxy-6-phenylhex-3-enoic acid
CID 67831587
2-methyl-6-phenylhex-3-en-2-ol
CID 73102528
methyl (E,2S)-2-benzyl-6-phenylhex-3-enoate
CID 102176884
[(Z)-5,5-dimethoxypent-3-enyl]benzene
CID 102219154
tert-butyl N-[(4-methylphenyl)sulfonyl-[(E)-6-phenylhex-3-en-2-yl]amino]carbamate
CID 135033162
(Z,1R,2R)-N-benzyl-2-methyl-1,6-diphenylhex-3-en-1-amine
CID 101465131
2,2,2-trifluoro-N-(4-phenylbutan-2-yl)acetamide
CID 4564814
trimethyl-[(E)-5-phenyl-1-[4-(trifluoromethyl)phenyl]pent-2-enyl]silane
CID 46901635
methanesulfonic acid;4-phenylbutan-1-ol
CID 71375764

Frequently Asked Questions

What is the IUPAC name of (E)-1,1-difluoro-2-methyl-6-phenylhex-3-en-1-ol;methanesulfonic acid?
The IUPAC name of (E)-1,1-difluoro-2-methyl-6-phenylhex-3-en-1-ol;methanesulfonic acid (CID 171377662) is (E)-1,1-difluoro-2-methyl-6-phenylhex-3-en-1-ol;methanesulfonic acid.
What is the SMILES notation for (E)-1,1-difluoro-2-methyl-6-phenylhex-3-en-1-ol;methanesulfonic acid?
The canonical SMILES for (E)-1,1-difluoro-2-methyl-6-phenylhex-3-en-1-ol;methanesulfonic acid is CC(/C=C/CCc1ccccc1)C(O)(F)F.CS(=O)(=O)O.
What is the InChIKey of (E)-1,1-difluoro-2-methyl-6-phenylhex-3-en-1-ol;methanesulfonic acid?
The InChIKey is RKVAPUZJYZBBPR-GZOLSCHFSA-N. The full InChI is InChI=1S/C13H16F2O.CH4O3S/c1-11(13(14,15)16)7-5-6-10-12-8-3-2-4-9-12;1-5(2,3)4/h2-5,7-9,11,16H,6,10H2,1H3;1H3,(H,2,3,4)/b7-5+;.
What are the key properties of (E)-1,1-difluoro-2-methyl-6-phenylhex-3-en-1-ol;methanesulfonic acid?
(E)-1,1-difluoro-2-methyl-6-phenylhex-3-en-1-ol;methanesulfonic acid has a molecular weight of 322.37 g/mol, XLogP of 2.90, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-1,1-difluoro-2-methyl-6-phenylhex-3-en-1-ol;methanesulfonic acid is sourced from PubChem (CID 171377662), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).