(5-amino-5-oxopentyl) 4-[2-(trifluoromethyl)phenyl]benzenesulfonate

C18H18F3NO4S — CID 87323196

IUPAC(5-amino-5-oxopentyl) 4-[2-(trifluoromethyl)phenyl]benzenesulfonate
SMILESNC(=O)CCCCOS(=O)(=O)c1ccc(-c2ccccc2C(F)(F)F)cc1
InChIInChI=1S/C18H18F3NO4S/c19-18(20,21)16-6-2-1-5-15(16)13-8-10-14(11-9-13)27(24,25)26-12-4-3-7-17(22)23/h1-2,5-6,8-11H,3-4,7,12H2,(H2,22,23)
InChIKeyZKMVMMLKMCGQPR-UHFFFAOYSA-N
MW401.41 g/mol
LogP3.73
Rot. Bonds8

About (5-amino-5-oxopentyl) 4-[2-(trifluoromethyl)phenyl]benzenesulfonate

(5-amino-5-oxopentyl) 4-[2-(trifluoromethyl)phenyl]benzenesulfonate (PubChem CID 87323196) has the molecular formula C18H18F3NO4S and a molecular weight of 401.41 g/mol. Its IUPAC name is (5-amino-5-oxopentyl) 4-[2-(trifluoromethyl)phenyl]benzenesulfonate.

Molecular Properties

Compound Name(5-amino-5-oxopentyl) 4-[2-(trifluoromethyl)phenyl]benzenesulfonate
PubChem CID87323196
Molecular FormulaC18H18F3NO4S
Molecular Weight401.41 g/mol
Exact Mass401.09
IUPAC Name(5-amino-5-oxopentyl) 4-[2-(trifluoromethyl)phenyl]benzenesulfonate
SMILESNC(=O)CCCCOS(=O)(=O)c1ccc(-c2ccccc2C(F)(F)F)cc1
InChIInChI=1S/C18H18F3NO4S/c19-18(20,21)16-6-2-1-5-15(16)13-8-10-14(11-9-13)27(24,25)26-12-4-3-7-17(22)23/h1-2,5-6,8-11H,3-4,7,12H2,(H2,22,23)
InChIKeyZKMVMMLKMCGQPR-UHFFFAOYSA-N
XLogP3.73
TPSA86.46 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.41
LogP ≤ 53.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (5-amino-5-oxopentyl) 4-[2-(trifluoromethyl)phenyl]benzenesulfonate?
The IUPAC name of (5-amino-5-oxopentyl) 4-[2-(trifluoromethyl)phenyl]benzenesulfonate (CID 87323196) is (5-amino-5-oxopentyl) 4-[2-(trifluoromethyl)phenyl]benzenesulfonate.
What is the SMILES notation for (5-amino-5-oxopentyl) 4-[2-(trifluoromethyl)phenyl]benzenesulfonate?
The canonical SMILES for (5-amino-5-oxopentyl) 4-[2-(trifluoromethyl)phenyl]benzenesulfonate is NC(=O)CCCCOS(=O)(=O)c1ccc(-c2ccccc2C(F)(F)F)cc1.
What is the InChIKey of (5-amino-5-oxopentyl) 4-[2-(trifluoromethyl)phenyl]benzenesulfonate?
The InChIKey is ZKMVMMLKMCGQPR-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18F3NO4S/c19-18(20,21)16-6-2-1-5-15(16)13-8-10-14(11-9-13)27(24,25)26-12-4-3-7-17(22)23/h1-2,5-6,8-11H,3-4,7,12H2,(H2,22,23).
What are the key properties of (5-amino-5-oxopentyl) 4-[2-(trifluoromethyl)phenyl]benzenesulfonate?
(5-amino-5-oxopentyl) 4-[2-(trifluoromethyl)phenyl]benzenesulfonate has a molecular weight of 401.41 g/mol, XLogP of 3.73, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (5-amino-5-oxopentyl) 4-[2-(trifluoromethyl)phenyl]benzenesulfonate is sourced from PubChem (CID 87323196), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).