[(2S)-2-(2-amino-5-chlorophenyl)-4-cyclopropyl-1,1,1-trifluorobut-3-yn-2-yl]oxy methanesulfonate

C14H13ClF3NO4S — CID 142797383

IUPAC[(2S)-2-(2-amino-5-chlorophenyl)-4-cyclopropyl-1,1,1-trifluorobut-3-yn-2-yl]oxy methanesulfonate
SMILESCS(=O)(=O)OO[C@@](C#CC1CC1)(c1cc(Cl)ccc1N)C(F)(F)F
InChIInChI=1S/C14H13ClF3NO4S/c1-24(20,21)23-22-13(14(16,17)18,7-6-9-2-3-9)11-8-10(15)4-5-12(11)19/h4-5,8-9H,2-3,19H2,1H3/t13-/m0/s1
InChIKeyMUELQUMGEXFTPO-ZDUSSCGKSA-N
MW383.78 g/mol
LogP3.00
Rot. Bonds4

About [(2S)-2-(2-amino-5-chlorophenyl)-4-cyclopropyl-1,1,1-trifluorobut-3-yn-2-yl]oxy methanesulfonate

[(2S)-2-(2-amino-5-chlorophenyl)-4-cyclopropyl-1,1,1-trifluorobut-3-yn-2-yl]oxy methanesulfonate (PubChem CID 142797383) has the molecular formula C14H13ClF3NO4S and a molecular weight of 383.78 g/mol. Its IUPAC name is [(2S)-2-(2-amino-5-chlorophenyl)-4-cyclopropyl-1,1,1-trifluorobut-3-yn-2-yl]oxy methanesulfonate.

Molecular Properties

Compound Name[(2S)-2-(2-amino-5-chlorophenyl)-4-cyclopropyl-1,1,1-trifluorobut-3-yn-2-yl]oxy methanesulfonate
PubChem CID142797383
Molecular FormulaC14H13ClF3NO4S
Molecular Weight383.78 g/mol
Exact Mass383.02
IUPAC Name[(2S)-2-(2-amino-5-chlorophenyl)-4-cyclopropyl-1,1,1-trifluorobut-3-yn-2-yl]oxy methanesulfonate
SMILESCS(=O)(=O)OO[C@@](C#CC1CC1)(c1cc(Cl)ccc1N)C(F)(F)F
InChIInChI=1S/C14H13ClF3NO4S/c1-24(20,21)23-22-13(14(16,17)18,7-6-9-2-3-9)11-8-10(15)4-5-12(11)19/h4-5,8-9H,2-3,19H2,1H3/t13-/m0/s1
InChIKeyMUELQUMGEXFTPO-ZDUSSCGKSA-N
XLogP3.00
TPSA78.62 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500383.78
LogP ≤ 53.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'peroxide', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [(2S)-2-(2-amino-5-chlorophenyl)-4-cyclopropyl-1,1,1-trifluorobut-3-yn-2-yl]oxy methanesulfonate?
The IUPAC name of [(2S)-2-(2-amino-5-chlorophenyl)-4-cyclopropyl-1,1,1-trifluorobut-3-yn-2-yl]oxy methanesulfonate (CID 142797383) is [(2S)-2-(2-amino-5-chlorophenyl)-4-cyclopropyl-1,1,1-trifluorobut-3-yn-2-yl]oxy methanesulfonate.
What is the SMILES notation for [(2S)-2-(2-amino-5-chlorophenyl)-4-cyclopropyl-1,1,1-trifluorobut-3-yn-2-yl]oxy methanesulfonate?
The canonical SMILES for [(2S)-2-(2-amino-5-chlorophenyl)-4-cyclopropyl-1,1,1-trifluorobut-3-yn-2-yl]oxy methanesulfonate is CS(=O)(=O)OO[C@@](C#CC1CC1)(c1cc(Cl)ccc1N)C(F)(F)F.
What is the InChIKey of [(2S)-2-(2-amino-5-chlorophenyl)-4-cyclopropyl-1,1,1-trifluorobut-3-yn-2-yl]oxy methanesulfonate?
The InChIKey is MUELQUMGEXFTPO-ZDUSSCGKSA-N. The full InChI is InChI=1S/C14H13ClF3NO4S/c1-24(20,21)23-22-13(14(16,17)18,7-6-9-2-3-9)11-8-10(15)4-5-12(11)19/h4-5,8-9H,2-3,19H2,1H3/t13-/m0/s1.
What are the key properties of [(2S)-2-(2-amino-5-chlorophenyl)-4-cyclopropyl-1,1,1-trifluorobut-3-yn-2-yl]oxy methanesulfonate?
[(2S)-2-(2-amino-5-chlorophenyl)-4-cyclopropyl-1,1,1-trifluorobut-3-yn-2-yl]oxy methanesulfonate has a molecular weight of 383.78 g/mol, XLogP of 3.00, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-2-(2-amino-5-chlorophenyl)-4-cyclopropyl-1,1,1-trifluorobut-3-yn-2-yl]oxy methanesulfonate is sourced from PubChem (CID 142797383), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).