[(1R)-2-methoxy-1-[4-(trifluoromethyl)phenyl]ethyl] hydrogen sulfite

C10H11F3O4S — CID 59113926

IUPAC[(1R)-2-methoxy-1-[4-(trifluoromethyl)phenyl]ethyl] hydrogen sulfite
SMILESCOC[C@H](OS(=O)O)c1ccc(C(F)(F)F)cc1
InChIInChI=1S/C10H11F3O4S/c1-16-6-9(17-18(14)15)7-2-4-8(5-3-7)10(11,12)13/h2-5,9H,6H2,1H3,(H,14,15)/t9-/m0/s1
InChIKeyOCNBBUPVYRGDAI-VIFPVBQESA-N
MW284.26 g/mol
LogP2.55
Rot. Bonds5

About [(1R)-2-methoxy-1-[4-(trifluoromethyl)phenyl]ethyl] hydrogen sulfite

[(1R)-2-methoxy-1-[4-(trifluoromethyl)phenyl]ethyl] hydrogen sulfite (PubChem CID 59113926) has the molecular formula C10H11F3O4S and a molecular weight of 284.26 g/mol. Its IUPAC name is [(1R)-2-methoxy-1-[4-(trifluoromethyl)phenyl]ethyl] hydrogen sulfite.

Molecular Properties

Compound Name[(1R)-2-methoxy-1-[4-(trifluoromethyl)phenyl]ethyl] hydrogen sulfite
PubChem CID59113926
Molecular FormulaC10H11F3O4S
Molecular Weight284.26 g/mol
Exact Mass284.03
IUPAC Name[(1R)-2-methoxy-1-[4-(trifluoromethyl)phenyl]ethyl] hydrogen sulfite
SMILESCOC[C@H](OS(=O)O)c1ccc(C(F)(F)F)cc1
InChIInChI=1S/C10H11F3O4S/c1-16-6-9(17-18(14)15)7-2-4-8(5-3-7)10(11,12)13/h2-5,9H,6H2,1H3,(H,14,15)/t9-/m0/s1
InChIKeyOCNBBUPVYRGDAI-VIFPVBQESA-N
XLogP2.55
TPSA55.76 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.26
LogP ≤ 52.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

4-methoxy-1-[4-(trifluoromethyl)phenyl]butan-1-ol
CID 65091791
1-(1-methoxy-3-methylbutan-2-yl)-4-(trifluoromethyl)benzene
CID 177016674
3-methoxy-2-[4-(trifluoromethyl)phenyl]propan-1-amine
CID 117245008
3-methoxy-1-[4-(trifluoromethyl)phenyl]propan-1-amine
CID 62790379
1-(4-methylphenyl)propyl hydrogen sulfite
CID 175051179
(2S)-2-methoxy-N-methyl-2-[4-(trifluoromethyl)phenyl]ethanamine
CID 92974659
1-methoxy-3-[4-(trifluoromethyl)phenyl]propan-2-ol
CID 62606366
4-chlorobenzenesulfonyl chloride;(1S)-2-methoxy-1-[4-(trifluoromethyl)phenyl]ethanol;[(1S)-2-methoxy-1-[4-(trifluoromethyl)phenyl]ethyl] 4-chlorobenzenesulfonate
CID 158850307
1-[chloro(methoxy)methyl]-4-(trifluoromethyl)benzene
CID 15657440
[(1R,4R)-4-methylsulfonyloxy-1,4-bis[4-(trifluoromethyl)phenyl]butyl] methanesulfonate
CID 122394942
2-(4-methoxybutylamino)-1-[4-(trifluoromethyl)phenyl]ethanol
CID 60969600
1-[4-(1,2-dimethoxyethyl)phenyl]ethanol
CID 102543604

Frequently Asked Questions

What is the IUPAC name of [(1R)-2-methoxy-1-[4-(trifluoromethyl)phenyl]ethyl] hydrogen sulfite?
The IUPAC name of [(1R)-2-methoxy-1-[4-(trifluoromethyl)phenyl]ethyl] hydrogen sulfite (CID 59113926) is [(1R)-2-methoxy-1-[4-(trifluoromethyl)phenyl]ethyl] hydrogen sulfite.
What is the SMILES notation for [(1R)-2-methoxy-1-[4-(trifluoromethyl)phenyl]ethyl] hydrogen sulfite?
The canonical SMILES for [(1R)-2-methoxy-1-[4-(trifluoromethyl)phenyl]ethyl] hydrogen sulfite is COC[C@H](OS(=O)O)c1ccc(C(F)(F)F)cc1.
What is the InChIKey of [(1R)-2-methoxy-1-[4-(trifluoromethyl)phenyl]ethyl] hydrogen sulfite?
The InChIKey is OCNBBUPVYRGDAI-VIFPVBQESA-N. The full InChI is InChI=1S/C10H11F3O4S/c1-16-6-9(17-18(14)15)7-2-4-8(5-3-7)10(11,12)13/h2-5,9H,6H2,1H3,(H,14,15)/t9-/m0/s1.
What are the key properties of [(1R)-2-methoxy-1-[4-(trifluoromethyl)phenyl]ethyl] hydrogen sulfite?
[(1R)-2-methoxy-1-[4-(trifluoromethyl)phenyl]ethyl] hydrogen sulfite has a molecular weight of 284.26 g/mol, XLogP of 2.55, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R)-2-methoxy-1-[4-(trifluoromethyl)phenyl]ethyl] hydrogen sulfite is sourced from PubChem (CID 59113926), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).