1,1-difluoro-2-[4-(2-methylbutan-2-yl)benzoyl]oxypropane-1-sulfonic acid

C15H20F2O5S — CID 58391653

IUPAC1,1-difluoro-2-[4-(2-methylbutan-2-yl)benzoyl]oxypropane-1-sulfonic acid
SMILESCCC(C)(C)c1ccc(C(=O)OC(C)C(F)(F)S(=O)(=O)O)cc1
InChIInChI=1S/C15H20F2O5S/c1-5-14(3,4)12-8-6-11(7-9-12)13(18)22-10(2)15(16,17)23(19,20)21/h6-10H,5H2,1-4H3,(H,19,20,21)
InChIKeyRKIVNVXXPWRPHH-UHFFFAOYSA-N
MW350.38 g/mol
LogP3.40
Rot. Bonds6

About 1,1-difluoro-2-[4-(2-methylbutan-2-yl)benzoyl]oxypropane-1-sulfonic acid

1,1-difluoro-2-[4-(2-methylbutan-2-yl)benzoyl]oxypropane-1-sulfonic acid (PubChem CID 58391653) has the molecular formula C15H20F2O5S and a molecular weight of 350.38 g/mol. Its IUPAC name is 1,1-difluoro-2-[4-(2-methylbutan-2-yl)benzoyl]oxypropane-1-sulfonic acid.

Molecular Properties

Compound Name1,1-difluoro-2-[4-(2-methylbutan-2-yl)benzoyl]oxypropane-1-sulfonic acid
PubChem CID58391653
Molecular FormulaC15H20F2O5S
Molecular Weight350.38 g/mol
Exact Mass350.10
IUPAC Name1,1-difluoro-2-[4-(2-methylbutan-2-yl)benzoyl]oxypropane-1-sulfonic acid
SMILESCCC(C)(C)c1ccc(C(=O)OC(C)C(F)(F)S(=O)(=O)O)cc1
InChIInChI=1S/C15H20F2O5S/c1-5-14(3,4)12-8-6-11(7-9-12)13(18)22-10(2)15(16,17)23(19,20)21/h6-10H,5H2,1-4H3,(H,19,20,21)
InChIKeyRKIVNVXXPWRPHH-UHFFFAOYSA-N
XLogP3.40
TPSA80.67 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.38
LogP ≤ 53.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1,1-difluoro-2-[4-(2-methylbutan-2-yl)benzoyl]oxypropane-1-sulfonic acid?
The IUPAC name of 1,1-difluoro-2-[4-(2-methylbutan-2-yl)benzoyl]oxypropane-1-sulfonic acid (CID 58391653) is 1,1-difluoro-2-[4-(2-methylbutan-2-yl)benzoyl]oxypropane-1-sulfonic acid.
What is the SMILES notation for 1,1-difluoro-2-[4-(2-methylbutan-2-yl)benzoyl]oxypropane-1-sulfonic acid?
The canonical SMILES for 1,1-difluoro-2-[4-(2-methylbutan-2-yl)benzoyl]oxypropane-1-sulfonic acid is CCC(C)(C)c1ccc(C(=O)OC(C)C(F)(F)S(=O)(=O)O)cc1.
What is the InChIKey of 1,1-difluoro-2-[4-(2-methylbutan-2-yl)benzoyl]oxypropane-1-sulfonic acid?
The InChIKey is RKIVNVXXPWRPHH-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H20F2O5S/c1-5-14(3,4)12-8-6-11(7-9-12)13(18)22-10(2)15(16,17)23(19,20)21/h6-10H,5H2,1-4H3,(H,19,20,21).
What are the key properties of 1,1-difluoro-2-[4-(2-methylbutan-2-yl)benzoyl]oxypropane-1-sulfonic acid?
1,1-difluoro-2-[4-(2-methylbutan-2-yl)benzoyl]oxypropane-1-sulfonic acid has a molecular weight of 350.38 g/mol, XLogP of 3.40, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1,1-difluoro-2-[4-(2-methylbutan-2-yl)benzoyl]oxypropane-1-sulfonic acid is sourced from PubChem (CID 58391653), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).