2-[methyl-[(2,4,5-trifluorophenyl)methylsulfonyl]amino]acetic acid

C10H10F3NO4S — CID 19837718

IUPAC2-[methyl-[(2,4,5-trifluorophenyl)methylsulfonyl]amino]acetic acid
SMILESCN(CC(=O)O)S(=O)(=O)Cc1cc(F)c(F)cc1F
InChIInChI=1S/C10H10F3NO4S/c1-14(4-10(15)16)19(17,18)5-6-2-8(12)9(13)3-7(6)11/h2-3H,4-5H2,1H3,(H,15,16)
InChIKeyGCXDTUSUEHPDQV-UHFFFAOYSA-N
MW297.25 g/mol
LogP0.95
Rot. Bonds5

About 2-[methyl-[(2,4,5-trifluorophenyl)methylsulfonyl]amino]acetic acid

2-[methyl-[(2,4,5-trifluorophenyl)methylsulfonyl]amino]acetic acid (PubChem CID 19837718) has the molecular formula C10H10F3NO4S and a molecular weight of 297.25 g/mol. Its IUPAC name is 2-[methyl-[(2,4,5-trifluorophenyl)methylsulfonyl]amino]acetic acid.

Molecular Properties

Compound Name2-[methyl-[(2,4,5-trifluorophenyl)methylsulfonyl]amino]acetic acid
PubChem CID19837718
Molecular FormulaC10H10F3NO4S
Molecular Weight297.25 g/mol
Exact Mass297.03
IUPAC Name2-[methyl-[(2,4,5-trifluorophenyl)methylsulfonyl]amino]acetic acid
SMILESCN(CC(=O)O)S(=O)(=O)Cc1cc(F)c(F)cc1F
InChIInChI=1S/C10H10F3NO4S/c1-14(4-10(15)16)19(17,18)5-6-2-8(12)9(13)3-7(6)11/h2-3H,4-5H2,1H3,(H,15,16)
InChIKeyGCXDTUSUEHPDQV-UHFFFAOYSA-N
XLogP0.95
TPSA74.68 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.25
LogP ≤ 50.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[methyl-[(2,4,5-trifluorophenyl)methylsulfonyl]amino]acetic acid?
The IUPAC name of 2-[methyl-[(2,4,5-trifluorophenyl)methylsulfonyl]amino]acetic acid (CID 19837718) is 2-[methyl-[(2,4,5-trifluorophenyl)methylsulfonyl]amino]acetic acid.
What is the SMILES notation for 2-[methyl-[(2,4,5-trifluorophenyl)methylsulfonyl]amino]acetic acid?
The canonical SMILES for 2-[methyl-[(2,4,5-trifluorophenyl)methylsulfonyl]amino]acetic acid is CN(CC(=O)O)S(=O)(=O)Cc1cc(F)c(F)cc1F.
What is the InChIKey of 2-[methyl-[(2,4,5-trifluorophenyl)methylsulfonyl]amino]acetic acid?
The InChIKey is GCXDTUSUEHPDQV-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H10F3NO4S/c1-14(4-10(15)16)19(17,18)5-6-2-8(12)9(13)3-7(6)11/h2-3H,4-5H2,1H3,(H,15,16).
What are the key properties of 2-[methyl-[(2,4,5-trifluorophenyl)methylsulfonyl]amino]acetic acid?
2-[methyl-[(2,4,5-trifluorophenyl)methylsulfonyl]amino]acetic acid has a molecular weight of 297.25 g/mol, XLogP of 0.95, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[methyl-[(2,4,5-trifluorophenyl)methylsulfonyl]amino]acetic acid is sourced from PubChem (CID 19837718), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).