2-hydroxyethyl 2,4,5-trifluoro-3-methoxybenzoate;methanesulfonic acid

C11H13F3O7S — CID 87347353

IUPAC2-hydroxyethyl 2,4,5-trifluoro-3-methoxybenzoate;methanesulfonic acid
SMILESCOc1c(F)c(F)cc(C(=O)OCCO)c1F.CS(=O)(=O)O
InChIInChI=1S/C10H9F3O4.CH4O3S/c1-16-9-7(12)5(4-6(11)8(9)13)10(15)17-3-2-14;1-5(2,3)4/h4,14H,2-3H2,1H3;1H3,(H,2,3,4)
InChIKeyMREDLFFVVYMPOC-UHFFFAOYSA-N
MW346.28 g/mol
LogP0.77
Rot. Bonds4

About 2-hydroxyethyl 2,4,5-trifluoro-3-methoxybenzoate;methanesulfonic acid

2-hydroxyethyl 2,4,5-trifluoro-3-methoxybenzoate;methanesulfonic acid (PubChem CID 87347353) has the molecular formula C11H13F3O7S and a molecular weight of 346.28 g/mol. Its IUPAC name is 2-hydroxyethyl 2,4,5-trifluoro-3-methoxybenzoate;methanesulfonic acid.

Molecular Properties

Compound Name2-hydroxyethyl 2,4,5-trifluoro-3-methoxybenzoate;methanesulfonic acid
PubChem CID87347353
Molecular FormulaC11H13F3O7S
Molecular Weight346.28 g/mol
Exact Mass346.03
IUPAC Name2-hydroxyethyl 2,4,5-trifluoro-3-methoxybenzoate;methanesulfonic acid
SMILESCOc1c(F)c(F)cc(C(=O)OCCO)c1F.CS(=O)(=O)O
InChIInChI=1S/C10H9F3O4.CH4O3S/c1-16-9-7(12)5(4-6(11)8(9)13)10(15)17-3-2-14;1-5(2,3)4/h4,14H,2-3H2,1H3;1H3,(H,2,3,4)
InChIKeyMREDLFFVVYMPOC-UHFFFAOYSA-N
XLogP0.77
TPSA110.13 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.28
LogP ≤ 50.77
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Related Compounds

4-hydroxybut-2-ynyl 2,4,5-trifluoro-3-methoxybenzoate
CID 87347665
ethane-1,2-diol;2,3,4,5,6-pentafluorobenzenesulfonic acid;2,4,5-trifluoro-3-methoxybenzoic acid
CID 87347441
[(E)-2-(2,4,5-trifluoro-3-methoxybenzoyl)oxyethenyl] 2,4,5-trifluoro-3-methoxybenzoate
CID 153252588
2-methoxyethyl 5-chlorosulfonyl-2,3-difluorobenzoate
CID 65374883
2,4,5-trifluoro-3-methoxybenzoyl chloride
CID 2775281
propyl 2,3,4,5-tetrafluorobenzoate
CID 78968858
2,4,5-trifluoro-N-heptyl-3-methoxybenzamide
CID 91730409
N-butyl-2,4,5-trifluoro-3-methoxybenzamide
CID 91730406
triphenylstannyl 2,4,5-trifluoro-3-methoxybenzoate
CID 71425248
2-hydroxyethyl 2,4,5-trimethoxybenzoate
CID 35514388
(2,4,5-trifluoro-3-methoxyphenyl) methanesulfonate
CID 88542094
4-methylsulfonyloxybut-2-ynyl 3-ethoxy-2,4,5-trifluorobenzoate
CID 141254579

Frequently Asked Questions

What is the IUPAC name of 2-hydroxyethyl 2,4,5-trifluoro-3-methoxybenzoate;methanesulfonic acid?
The IUPAC name of 2-hydroxyethyl 2,4,5-trifluoro-3-methoxybenzoate;methanesulfonic acid (CID 87347353) is 2-hydroxyethyl 2,4,5-trifluoro-3-methoxybenzoate;methanesulfonic acid.
What is the SMILES notation for 2-hydroxyethyl 2,4,5-trifluoro-3-methoxybenzoate;methanesulfonic acid?
The canonical SMILES for 2-hydroxyethyl 2,4,5-trifluoro-3-methoxybenzoate;methanesulfonic acid is COc1c(F)c(F)cc(C(=O)OCCO)c1F.CS(=O)(=O)O.
What is the InChIKey of 2-hydroxyethyl 2,4,5-trifluoro-3-methoxybenzoate;methanesulfonic acid?
The InChIKey is MREDLFFVVYMPOC-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H9F3O4.CH4O3S/c1-16-9-7(12)5(4-6(11)8(9)13)10(15)17-3-2-14;1-5(2,3)4/h4,14H,2-3H2,1H3;1H3,(H,2,3,4).
What are the key properties of 2-hydroxyethyl 2,4,5-trifluoro-3-methoxybenzoate;methanesulfonic acid?
2-hydroxyethyl 2,4,5-trifluoro-3-methoxybenzoate;methanesulfonic acid has a molecular weight of 346.28 g/mol, XLogP of 0.77, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-hydroxyethyl 2,4,5-trifluoro-3-methoxybenzoate;methanesulfonic acid is sourced from PubChem (CID 87347353), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).