2-(3-fluorophenyl)-2-methoxyethanesulfonic acid

C9H11FO4S — CID 115040043

IUPAC2-(3-fluorophenyl)-2-methoxyethanesulfonic acid
SMILESCOC(CS(=O)(=O)O)c1cccc(F)c1
InChIInChI=1S/C9H11FO4S/c1-14-9(6-15(11,12)13)7-3-2-4-8(10)5-7/h2-5,9H,6H2,1H3,(H,11,12,13)
InChIKeyXHHFHLOQZDQGRO-UHFFFAOYSA-N
MW234.25 g/mol
LogP1.40
Rot. Bonds4

About 2-(3-fluorophenyl)-2-methoxyethanesulfonic acid

2-(3-fluorophenyl)-2-methoxyethanesulfonic acid (PubChem CID 115040043) has the molecular formula C9H11FO4S and a molecular weight of 234.25 g/mol. Its IUPAC name is 2-(3-fluorophenyl)-2-methoxyethanesulfonic acid.

Molecular Properties

Compound Name2-(3-fluorophenyl)-2-methoxyethanesulfonic acid
PubChem CID115040043
Molecular FormulaC9H11FO4S
Molecular Weight234.25 g/mol
Exact Mass234.04
IUPAC Name2-(3-fluorophenyl)-2-methoxyethanesulfonic acid
SMILESCOC(CS(=O)(=O)O)c1cccc(F)c1
InChIInChI=1S/C9H11FO4S/c1-14-9(6-15(11,12)13)7-3-2-4-8(10)5-7/h2-5,9H,6H2,1H3,(H,11,12,13)
InChIKeyXHHFHLOQZDQGRO-UHFFFAOYSA-N
XLogP1.40
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500234.25
LogP ≤ 51.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

1-(4-fluorophenyl)-N-[2-(3-fluorophenyl)-2-methoxyethyl]methanesulfonamide
CID 90623062
N-[2-(3-fluorophenyl)-2-methoxyethyl]-2-methylpropanamide
CID 90622872
N-[2-(3-fluorophenyl)-2-methoxyethyl]-N-methylnitrous amide
CID 46929735
N-[2-(3-fluorophenyl)-2-methoxyethyl]-3-methylbenzenesulfonamide
CID 90623048
4-fluoro-N-[2-(3-fluorophenyl)-2-methoxyethyl]-3-methylbenzenesulfonamide
CID 73168435
(E)-N-[2-(3-fluorophenyl)-2-methoxyethyl]-2-phenylethenesulfonamide
CID 73168430
N'-[2-(3-fluorophenyl)-2-methoxyethyl]-N-(2-methoxyethyl)oxamide
CID 90623137
1-[2-(3-fluorophenyl)-2-methoxyethyl]-3-phenylurea
CID 90623219
5-bromo-N-[2-(3-fluorophenyl)-2-methoxyethyl]thiophene-2-sulfonamide
CID 73168447
N-[2-(3-fluorophenyl)-2-methoxyethyl]-4-propylbenzenesulfonamide
CID 90623072
2-(4-ethoxyphenoxy)-N-[2-(3-fluorophenyl)-2-methoxyethyl]acetamide
CID 90622981
2,5-dichloro-N-[2-(3-fluorophenyl)-2-methoxyethyl]benzenesulfonamide
CID 90623112

Frequently Asked Questions

What is the IUPAC name of 2-(3-fluorophenyl)-2-methoxyethanesulfonic acid?
The IUPAC name of 2-(3-fluorophenyl)-2-methoxyethanesulfonic acid (CID 115040043) is 2-(3-fluorophenyl)-2-methoxyethanesulfonic acid.
What is the SMILES notation for 2-(3-fluorophenyl)-2-methoxyethanesulfonic acid?
The canonical SMILES for 2-(3-fluorophenyl)-2-methoxyethanesulfonic acid is COC(CS(=O)(=O)O)c1cccc(F)c1.
What is the InChIKey of 2-(3-fluorophenyl)-2-methoxyethanesulfonic acid?
The InChIKey is XHHFHLOQZDQGRO-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H11FO4S/c1-14-9(6-15(11,12)13)7-3-2-4-8(10)5-7/h2-5,9H,6H2,1H3,(H,11,12,13).
What are the key properties of 2-(3-fluorophenyl)-2-methoxyethanesulfonic acid?
2-(3-fluorophenyl)-2-methoxyethanesulfonic acid has a molecular weight of 234.25 g/mol, XLogP of 1.40, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-fluorophenyl)-2-methoxyethanesulfonic acid is sourced from PubChem (CID 115040043), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).