(2S)-3-(benzenesulfonyl)-3-chloro-2-(difluoroamino)-2-fluoropentanoic acid

C11H11ClF3NO4S — CID 88925679

IUPAC(2S)-3-(benzenesulfonyl)-3-chloro-2-(difluoroamino)-2-fluoropentanoic acid
SMILESCCC(Cl)([C@@](F)(C(=O)O)N(F)F)S(=O)(=O)c1ccccc1
InChIInChI=1S/C11H11ClF3NO4S/c1-2-10(12,11(13,9(17)18)16(14)15)21(19,20)8-6-4-3-5-7-8/h3-7H,2H2,1H3,(H,17,18)/t10?,11-/m1/s1
InChIKeyBPDSCLHCBRXHOC-RRKGBCIJSA-N
MW345.73 g/mol
LogP2.63
Rot. Bonds6

About (2S)-3-(benzenesulfonyl)-3-chloro-2-(difluoroamino)-2-fluoropentanoic acid

(2S)-3-(benzenesulfonyl)-3-chloro-2-(difluoroamino)-2-fluoropentanoic acid (PubChem CID 88925679) has the molecular formula C11H11ClF3NO4S and a molecular weight of 345.73 g/mol. Its IUPAC name is (2S)-3-(benzenesulfonyl)-3-chloro-2-(difluoroamino)-2-fluoropentanoic acid.

Molecular Properties

Compound Name(2S)-3-(benzenesulfonyl)-3-chloro-2-(difluoroamino)-2-fluoropentanoic acid
PubChem CID88925679
Molecular FormulaC11H11ClF3NO4S
Molecular Weight345.73 g/mol
Exact Mass345.00
IUPAC Name(2S)-3-(benzenesulfonyl)-3-chloro-2-(difluoroamino)-2-fluoropentanoic acid
SMILESCCC(Cl)([C@@](F)(C(=O)O)N(F)F)S(=O)(=O)c1ccccc1
InChIInChI=1S/C11H11ClF3NO4S/c1-2-10(12,11(13,9(17)18)16(14)15)21(19,20)8-6-4-3-5-7-8/h3-7H,2H2,1H3,(H,17,18)/t10?,11-/m1/s1
InChIKeyBPDSCLHCBRXHOC-RRKGBCIJSA-N
XLogP2.63
TPSA74.68 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.73
LogP ≤ 52.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (2S)-3-(benzenesulfonyl)-3-chloro-2-(difluoroamino)-2-fluoropentanoic acid?
The IUPAC name of (2S)-3-(benzenesulfonyl)-3-chloro-2-(difluoroamino)-2-fluoropentanoic acid (CID 88925679) is (2S)-3-(benzenesulfonyl)-3-chloro-2-(difluoroamino)-2-fluoropentanoic acid.
What is the SMILES notation for (2S)-3-(benzenesulfonyl)-3-chloro-2-(difluoroamino)-2-fluoropentanoic acid?
The canonical SMILES for (2S)-3-(benzenesulfonyl)-3-chloro-2-(difluoroamino)-2-fluoropentanoic acid is CCC(Cl)([C@@](F)(C(=O)O)N(F)F)S(=O)(=O)c1ccccc1.
What is the InChIKey of (2S)-3-(benzenesulfonyl)-3-chloro-2-(difluoroamino)-2-fluoropentanoic acid?
The InChIKey is BPDSCLHCBRXHOC-RRKGBCIJSA-N. The full InChI is InChI=1S/C11H11ClF3NO4S/c1-2-10(12,11(13,9(17)18)16(14)15)21(19,20)8-6-4-3-5-7-8/h3-7H,2H2,1H3,(H,17,18)/t10?,11-/m1/s1.
What are the key properties of (2S)-3-(benzenesulfonyl)-3-chloro-2-(difluoroamino)-2-fluoropentanoic acid?
(2S)-3-(benzenesulfonyl)-3-chloro-2-(difluoroamino)-2-fluoropentanoic acid has a molecular weight of 345.73 g/mol, XLogP of 2.63, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-3-(benzenesulfonyl)-3-chloro-2-(difluoroamino)-2-fluoropentanoic acid is sourced from PubChem (CID 88925679), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).