2-[4-fluoro-3-(2-methylbut-3-en-2-yloxy)benzoyl]oxyethanesulfonic acid

C14H17FO6S — CID 177111303

IUPAC2-[4-fluoro-3-(2-methylbut-3-en-2-yloxy)benzoyl]oxyethanesulfonic acid
SMILESC=CC(C)(C)Oc1cc(C(=O)OCCS(=O)(=O)O)ccc1F
InChIInChI=1S/C14H17FO6S/c1-4-14(2,3)21-12-9-10(5-6-11(12)15)13(16)20-7-8-22(17,18)19/h4-6,9H,1,7-8H2,2-3H3,(H,17,18,19)
InChIKeyHQHJIUNNGFYFEU-UHFFFAOYSA-N
MW332.35 g/mol
LogP2.21
Rot. Bonds7

About 2-[4-fluoro-3-(2-methylbut-3-en-2-yloxy)benzoyl]oxyethanesulfonic acid

2-[4-fluoro-3-(2-methylbut-3-en-2-yloxy)benzoyl]oxyethanesulfonic acid (PubChem CID 177111303) has the molecular formula C14H17FO6S and a molecular weight of 332.35 g/mol. Its IUPAC name is 2-[4-fluoro-3-(2-methylbut-3-en-2-yloxy)benzoyl]oxyethanesulfonic acid.

Molecular Properties

Compound Name2-[4-fluoro-3-(2-methylbut-3-en-2-yloxy)benzoyl]oxyethanesulfonic acid
PubChem CID177111303
Molecular FormulaC14H17FO6S
Molecular Weight332.35 g/mol
Exact Mass332.07
IUPAC Name2-[4-fluoro-3-(2-methylbut-3-en-2-yloxy)benzoyl]oxyethanesulfonic acid
SMILESC=CC(C)(C)Oc1cc(C(=O)OCCS(=O)(=O)O)ccc1F
InChIInChI=1S/C14H17FO6S/c1-4-14(2,3)21-12-9-10(5-6-11(12)15)13(16)20-7-8-22(17,18)19/h4-6,9H,1,7-8H2,2-3H3,(H,17,18,19)
InChIKeyHQHJIUNNGFYFEU-UHFFFAOYSA-N
XLogP2.21
TPSA89.90 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.35
LogP ≤ 52.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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

2-[3-(4-cyclohexyl-2-methylbut-3-yn-2-yl)oxy-4-fluorobenzoyl]oxyethanesulfonic acid
CID 177112105
2-[3-(1-tert-butylcyclohexyl)oxy-4-fluorobenzoyl]oxyethanesulfonic acid
CID 177112329
2-(3-amino-4-fluorobenzoyl)oxyethanesulfonic acid
CID 129061793
2-[3-(1-ethoxyethoxy)-4-fluorobenzoyl]oxyethanesulfonic acid
CID 177111171
2-[4-fluoro-3-(2-methyl-4-phenylbut-3-yn-2-yl)oxybenzoyl]oxyethanesulfonate
CID 177112268
2-[3-(1-ethynylcyclohexyl)oxy-4-fluorobenzoyl]oxyethanesulfonic acid
CID 177111158
4-fluoro-3-[(3E,5Z)-2-methylocta-3,5,7-trien-2-yl]oxybenzoic acid
CID 170686279
2-[4-fluoro-3-[(2-prop-1-en-2-yl-7-thiatricyclo[3.2.1.03,6]octan-2-yl)oxy]benzoyl]oxyethanesulfonic acid
CID 177112061
CID 157139056
CID 157139056
2-[3-(3-methylhex-4-yn-3-yloxy)-4-(trifluoromethoxy)benzoyl]oxyethanesulfonic acid
CID 177111867
2-tert-butylsulfonylethyl 4-amino-3-fluorobenzoate
CID 106728822
3-methylsulfonylpropyl 3-amino-4-fluorobenzoate
CID 63191963

Frequently Asked Questions

What is the IUPAC name of 2-[4-fluoro-3-(2-methylbut-3-en-2-yloxy)benzoyl]oxyethanesulfonic acid?
The IUPAC name of 2-[4-fluoro-3-(2-methylbut-3-en-2-yloxy)benzoyl]oxyethanesulfonic acid (CID 177111303) is 2-[4-fluoro-3-(2-methylbut-3-en-2-yloxy)benzoyl]oxyethanesulfonic acid.
What is the SMILES notation for 2-[4-fluoro-3-(2-methylbut-3-en-2-yloxy)benzoyl]oxyethanesulfonic acid?
The canonical SMILES for 2-[4-fluoro-3-(2-methylbut-3-en-2-yloxy)benzoyl]oxyethanesulfonic acid is C=CC(C)(C)Oc1cc(C(=O)OCCS(=O)(=O)O)ccc1F.
What is the InChIKey of 2-[4-fluoro-3-(2-methylbut-3-en-2-yloxy)benzoyl]oxyethanesulfonic acid?
The InChIKey is HQHJIUNNGFYFEU-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17FO6S/c1-4-14(2,3)21-12-9-10(5-6-11(12)15)13(16)20-7-8-22(17,18)19/h4-6,9H,1,7-8H2,2-3H3,(H,17,18,19).
What are the key properties of 2-[4-fluoro-3-(2-methylbut-3-en-2-yloxy)benzoyl]oxyethanesulfonic acid?
2-[4-fluoro-3-(2-methylbut-3-en-2-yloxy)benzoyl]oxyethanesulfonic acid has a molecular weight of 332.35 g/mol, XLogP of 2.21, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-fluoro-3-(2-methylbut-3-en-2-yloxy)benzoyl]oxyethanesulfonic acid is sourced from PubChem (CID 177111303), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).