2-[ethyl(octylsulfonyl)amino]-2,2-difluoroacetic acid

C12H23F2NO4S — CID 175309731

IUPAC2-[ethyl(octylsulfonyl)amino]-2,2-difluoroacetic acid
SMILESCCCCCCCCS(=O)(=O)N(CC)C(F)(F)C(=O)O
InChIInChI=1S/C12H23F2NO4S/c1-3-5-6-7-8-9-10-20(18,19)15(4-2)12(13,14)11(16)17/h3-10H2,1-2H3,(H,16,17)
InChIKeyPFQFYRWSUWTPCT-UHFFFAOYSA-N
MW315.38 g/mol
LogP2.68
Rot. Bonds11

About 2-[ethyl(octylsulfonyl)amino]-2,2-difluoroacetic acid

2-[ethyl(octylsulfonyl)amino]-2,2-difluoroacetic acid (PubChem CID 175309731) has the molecular formula C12H23F2NO4S and a molecular weight of 315.38 g/mol. Its IUPAC name is 2-[ethyl(octylsulfonyl)amino]-2,2-difluoroacetic acid.

Molecular Properties

Compound Name2-[ethyl(octylsulfonyl)amino]-2,2-difluoroacetic acid
PubChem CID175309731
Molecular FormulaC12H23F2NO4S
Molecular Weight315.38 g/mol
Exact Mass315.13
IUPAC Name2-[ethyl(octylsulfonyl)amino]-2,2-difluoroacetic acid
SMILESCCCCCCCCS(=O)(=O)N(CC)C(F)(F)C(=O)O
InChIInChI=1S/C12H23F2NO4S/c1-3-5-6-7-8-9-10-20(18,19)15(4-2)12(13,14)11(16)17/h3-10H2,1-2H3,(H,16,17)
InChIKeyPFQFYRWSUWTPCT-UHFFFAOYSA-N
XLogP2.68
TPSA74.68 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds11
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.38
LogP ≤ 52.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[ethyl(octylsulfonyl)amino]-2,2-difluoroacetic acid?
The IUPAC name of 2-[ethyl(octylsulfonyl)amino]-2,2-difluoroacetic acid (CID 175309731) is 2-[ethyl(octylsulfonyl)amino]-2,2-difluoroacetic acid.
What is the SMILES notation for 2-[ethyl(octylsulfonyl)amino]-2,2-difluoroacetic acid?
The canonical SMILES for 2-[ethyl(octylsulfonyl)amino]-2,2-difluoroacetic acid is CCCCCCCCS(=O)(=O)N(CC)C(F)(F)C(=O)O.
What is the InChIKey of 2-[ethyl(octylsulfonyl)amino]-2,2-difluoroacetic acid?
The InChIKey is PFQFYRWSUWTPCT-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H23F2NO4S/c1-3-5-6-7-8-9-10-20(18,19)15(4-2)12(13,14)11(16)17/h3-10H2,1-2H3,(H,16,17).
What are the key properties of 2-[ethyl(octylsulfonyl)amino]-2,2-difluoroacetic acid?
2-[ethyl(octylsulfonyl)amino]-2,2-difluoroacetic acid has a molecular weight of 315.38 g/mol, XLogP of 2.68, 11 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[ethyl(octylsulfonyl)amino]-2,2-difluoroacetic acid is sourced from PubChem (CID 175309731), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).