4-fluoro-1-[4-(2-methylpropoxycarbonyl)phenyl]-1-oxobutane-2-sulfonic acid

C15H19FO6S — CID 126763449

IUPAC4-fluoro-1-[4-(2-methylpropoxycarbonyl)phenyl]-1-oxobutane-2-sulfonic acid
SMILESCC(C)COC(=O)c1ccc(C(=O)C(CCF)S(=O)(=O)O)cc1
InChIInChI=1S/C15H19FO6S/c1-10(2)9-22-15(18)12-5-3-11(4-6-12)14(17)13(7-8-16)23(19,20)21/h3-6,10,13H,7-9H2,1-2H3,(H,19,20,21)
InChIKeyZBJRPDOPNYQXIO-UHFFFAOYSA-N
MW346.38 g/mol
LogP2.30
Rot. Bonds8

About 4-fluoro-1-[4-(2-methylpropoxycarbonyl)phenyl]-1-oxobutane-2-sulfonic acid

4-fluoro-1-[4-(2-methylpropoxycarbonyl)phenyl]-1-oxobutane-2-sulfonic acid (PubChem CID 126763449) has the molecular formula C15H19FO6S and a molecular weight of 346.38 g/mol. Its IUPAC name is 4-fluoro-1-[4-(2-methylpropoxycarbonyl)phenyl]-1-oxobutane-2-sulfonic acid.

Molecular Properties

Compound Name4-fluoro-1-[4-(2-methylpropoxycarbonyl)phenyl]-1-oxobutane-2-sulfonic acid
PubChem CID126763449
Molecular FormulaC15H19FO6S
Molecular Weight346.38 g/mol
Exact Mass346.09
IUPAC Name4-fluoro-1-[4-(2-methylpropoxycarbonyl)phenyl]-1-oxobutane-2-sulfonic acid
SMILESCC(C)COC(=O)c1ccc(C(=O)C(CCF)S(=O)(=O)O)cc1
InChIInChI=1S/C15H19FO6S/c1-10(2)9-22-15(18)12-5-3-11(4-6-12)14(17)13(7-8-16)23(19,20)21/h3-6,10,13H,7-9H2,1-2H3,(H,19,20,21)
InChIKeyZBJRPDOPNYQXIO-UHFFFAOYSA-N
XLogP2.30
TPSA97.74 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.38
LogP ≤ 52.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

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CID 600911
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Heptyl 4-(trifluoroacetyl)benzoate
CID 608426
Methyl 4-(1-(((trifluoromethyl)sulfonyl)oxy)vinyl)benzoate
CID 11066856
Sodium [4-(methoxycarbonyl)phenyl]methanesulfinate
CID 134928232
Methyl 4-(sulfamoylmethyl)benzoate
CID 11817053
Methyl 4-[(chlorosulfonyl)methyl]benzoate
CID 21804301
Methyl 3-[(chlorosulfonyl)methyl]benzoate
CID 22242665
(1,1-Dioxodithiolan-4-yl) 4-fluorobenzoate
CID 72163431
ethyl 3-[(E)-2-fluorosulfonylethenyl]benzoate
CID 155531432
ethyl 4-[(E)-2-fluorosulfonylethenyl]benzoate
CID 155548244
methyl 4-[(E)-2-fluorosulfonylethenyl]benzoate
CID 176438555

Frequently Asked Questions

What is the IUPAC name of 4-fluoro-1-[4-(2-methylpropoxycarbonyl)phenyl]-1-oxobutane-2-sulfonic acid?
The IUPAC name of 4-fluoro-1-[4-(2-methylpropoxycarbonyl)phenyl]-1-oxobutane-2-sulfonic acid (CID 126763449) is 4-fluoro-1-[4-(2-methylpropoxycarbonyl)phenyl]-1-oxobutane-2-sulfonic acid.
What is the SMILES notation for 4-fluoro-1-[4-(2-methylpropoxycarbonyl)phenyl]-1-oxobutane-2-sulfonic acid?
The canonical SMILES for 4-fluoro-1-[4-(2-methylpropoxycarbonyl)phenyl]-1-oxobutane-2-sulfonic acid is CC(C)COC(=O)c1ccc(C(=O)C(CCF)S(=O)(=O)O)cc1.
What is the InChIKey of 4-fluoro-1-[4-(2-methylpropoxycarbonyl)phenyl]-1-oxobutane-2-sulfonic acid?
The InChIKey is ZBJRPDOPNYQXIO-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H19FO6S/c1-10(2)9-22-15(18)12-5-3-11(4-6-12)14(17)13(7-8-16)23(19,20)21/h3-6,10,13H,7-9H2,1-2H3,(H,19,20,21).
What are the key properties of 4-fluoro-1-[4-(2-methylpropoxycarbonyl)phenyl]-1-oxobutane-2-sulfonic acid?
4-fluoro-1-[4-(2-methylpropoxycarbonyl)phenyl]-1-oxobutane-2-sulfonic acid has a molecular weight of 346.38 g/mol, XLogP of 2.30, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-fluoro-1-[4-(2-methylpropoxycarbonyl)phenyl]-1-oxobutane-2-sulfonic acid is sourced from PubChem (CID 126763449), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).