2-[4-(difluoromethyl)phenyl]sulfonyl-4-ethoxy-2-methylbutanoic acid

C14H18F2O5S — CID 70666012

IUPAC2-[4-(difluoromethyl)phenyl]sulfonyl-4-ethoxy-2-methylbutanoic acid
SMILESCCOCCC(C)(C(=O)O)S(=O)(=O)c1ccc(C(F)F)cc1
InChIInChI=1S/C14H18F2O5S/c1-3-21-9-8-14(2,13(17)18)22(19,20)11-6-4-10(5-7-11)12(15)16/h4-7,12H,3,8-9H2,1-2H3,(H,17,18)
InChIKeyGSUKNRDCWHOPMS-UHFFFAOYSA-N
MW336.36 g/mol
LogP2.67
Rot. Bonds8

About 2-[4-(difluoromethyl)phenyl]sulfonyl-4-ethoxy-2-methylbutanoic acid

2-[4-(difluoromethyl)phenyl]sulfonyl-4-ethoxy-2-methylbutanoic acid (PubChem CID 70666012) has the molecular formula C14H18F2O5S and a molecular weight of 336.36 g/mol. Its IUPAC name is 2-[4-(difluoromethyl)phenyl]sulfonyl-4-ethoxy-2-methylbutanoic acid.

Molecular Properties

Compound Name2-[4-(difluoromethyl)phenyl]sulfonyl-4-ethoxy-2-methylbutanoic acid
PubChem CID70666012
Molecular FormulaC14H18F2O5S
Molecular Weight336.36 g/mol
Exact Mass336.08
IUPAC Name2-[4-(difluoromethyl)phenyl]sulfonyl-4-ethoxy-2-methylbutanoic acid
SMILESCCOCCC(C)(C(=O)O)S(=O)(=O)c1ccc(C(F)F)cc1
InChIInChI=1S/C14H18F2O5S/c1-3-21-9-8-14(2,13(17)18)22(19,20)11-6-4-10(5-7-11)12(15)16/h4-7,12H,3,8-9H2,1-2H3,(H,17,18)
InChIKeyGSUKNRDCWHOPMS-UHFFFAOYSA-N
XLogP2.67
TPSA80.67 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.36
LogP ≤ 52.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[4-(difluoromethyl)phenyl]sulfonyl-4-ethoxy-2-methylbutanoic acid?
The IUPAC name of 2-[4-(difluoromethyl)phenyl]sulfonyl-4-ethoxy-2-methylbutanoic acid (CID 70666012) is 2-[4-(difluoromethyl)phenyl]sulfonyl-4-ethoxy-2-methylbutanoic acid.
What is the SMILES notation for 2-[4-(difluoromethyl)phenyl]sulfonyl-4-ethoxy-2-methylbutanoic acid?
The canonical SMILES for 2-[4-(difluoromethyl)phenyl]sulfonyl-4-ethoxy-2-methylbutanoic acid is CCOCCC(C)(C(=O)O)S(=O)(=O)c1ccc(C(F)F)cc1.
What is the InChIKey of 2-[4-(difluoromethyl)phenyl]sulfonyl-4-ethoxy-2-methylbutanoic acid?
The InChIKey is GSUKNRDCWHOPMS-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18F2O5S/c1-3-21-9-8-14(2,13(17)18)22(19,20)11-6-4-10(5-7-11)12(15)16/h4-7,12H,3,8-9H2,1-2H3,(H,17,18).
What are the key properties of 2-[4-(difluoromethyl)phenyl]sulfonyl-4-ethoxy-2-methylbutanoic acid?
2-[4-(difluoromethyl)phenyl]sulfonyl-4-ethoxy-2-methylbutanoic acid has a molecular weight of 336.36 g/mol, XLogP of 2.67, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(difluoromethyl)phenyl]sulfonyl-4-ethoxy-2-methylbutanoic acid is sourced from PubChem (CID 70666012), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).