3-[2,6-di(propan-2-yl)phenyl]-1,1-difluoro-2-oxopropane-1-sulfonic acid

C15H20F2O4S — CID 157189839

IUPAC3-[2,6-di(propan-2-yl)phenyl]-1,1-difluoro-2-oxopropane-1-sulfonic acid
SMILESCC(C)c1cccc(C(C)C)c1CC(=O)C(F)(F)S(=O)(=O)O
InChIInChI=1S/C15H20F2O4S/c1-9(2)11-6-5-7-12(10(3)4)13(11)8-14(18)15(16,17)22(19,20)21/h5-7,9-10H,8H2,1-4H3,(H,19,20,21)
InChIKeyPRHXFEOICOZKAX-UHFFFAOYSA-N
MW334.38 g/mol
LogP3.53
Rot. Bonds6

About 3-[2,6-di(propan-2-yl)phenyl]-1,1-difluoro-2-oxopropane-1-sulfonic acid

3-[2,6-di(propan-2-yl)phenyl]-1,1-difluoro-2-oxopropane-1-sulfonic acid (PubChem CID 157189839) has the molecular formula C15H20F2O4S and a molecular weight of 334.38 g/mol. Its IUPAC name is 3-[2,6-di(propan-2-yl)phenyl]-1,1-difluoro-2-oxopropane-1-sulfonic acid.

Molecular Properties

Compound Name3-[2,6-di(propan-2-yl)phenyl]-1,1-difluoro-2-oxopropane-1-sulfonic acid
PubChem CID157189839
Molecular FormulaC15H20F2O4S
Molecular Weight334.38 g/mol
Exact Mass334.11
IUPAC Name3-[2,6-di(propan-2-yl)phenyl]-1,1-difluoro-2-oxopropane-1-sulfonic acid
SMILESCC(C)c1cccc(C(C)C)c1CC(=O)C(F)(F)S(=O)(=O)O
InChIInChI=1S/C15H20F2O4S/c1-9(2)11-6-5-7-12(10(3)4)13(11)8-14(18)15(16,17)22(19,20)21/h5-7,9-10H,8H2,1-4H3,(H,19,20,21)
InChIKeyPRHXFEOICOZKAX-UHFFFAOYSA-N
XLogP3.53
TPSA71.44 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.38
LogP ≤ 53.53
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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Frequently Asked Questions

What is the IUPAC name of 3-[2,6-di(propan-2-yl)phenyl]-1,1-difluoro-2-oxopropane-1-sulfonic acid?
The IUPAC name of 3-[2,6-di(propan-2-yl)phenyl]-1,1-difluoro-2-oxopropane-1-sulfonic acid (CID 157189839) is 3-[2,6-di(propan-2-yl)phenyl]-1,1-difluoro-2-oxopropane-1-sulfonic acid.
What is the SMILES notation for 3-[2,6-di(propan-2-yl)phenyl]-1,1-difluoro-2-oxopropane-1-sulfonic acid?
The canonical SMILES for 3-[2,6-di(propan-2-yl)phenyl]-1,1-difluoro-2-oxopropane-1-sulfonic acid is CC(C)c1cccc(C(C)C)c1CC(=O)C(F)(F)S(=O)(=O)O.
What is the InChIKey of 3-[2,6-di(propan-2-yl)phenyl]-1,1-difluoro-2-oxopropane-1-sulfonic acid?
The InChIKey is PRHXFEOICOZKAX-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H20F2O4S/c1-9(2)11-6-5-7-12(10(3)4)13(11)8-14(18)15(16,17)22(19,20)21/h5-7,9-10H,8H2,1-4H3,(H,19,20,21).
What are the key properties of 3-[2,6-di(propan-2-yl)phenyl]-1,1-difluoro-2-oxopropane-1-sulfonic acid?
3-[2,6-di(propan-2-yl)phenyl]-1,1-difluoro-2-oxopropane-1-sulfonic acid has a molecular weight of 334.38 g/mol, XLogP of 3.53, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2,6-di(propan-2-yl)phenyl]-1,1-difluoro-2-oxopropane-1-sulfonic acid is sourced from PubChem (CID 157189839), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).