(5-amino-5-oxopentyl) 4-(2,4-difluorophenyl)benzenesulfonate

C17H17F2NO4S — CID 87281330

IUPAC(5-amino-5-oxopentyl) 4-(2,4-difluorophenyl)benzenesulfonate
SMILESNC(=O)CCCCOS(=O)(=O)c1ccc(-c2ccc(F)cc2F)cc1
InChIInChI=1S/C17H17F2NO4S/c18-13-6-9-15(16(19)11-13)12-4-7-14(8-5-12)25(22,23)24-10-2-1-3-17(20)21/h4-9,11H,1-3,10H2,(H2,20,21)
InChIKeyGRNZNOFPBLWNBC-UHFFFAOYSA-N
MW369.39 g/mol
LogP2.99
Rot. Bonds8

About (5-amino-5-oxopentyl) 4-(2,4-difluorophenyl)benzenesulfonate

(5-amino-5-oxopentyl) 4-(2,4-difluorophenyl)benzenesulfonate (PubChem CID 87281330) has the molecular formula C17H17F2NO4S and a molecular weight of 369.39 g/mol. Its IUPAC name is (5-amino-5-oxopentyl) 4-(2,4-difluorophenyl)benzenesulfonate.

Molecular Properties

Compound Name(5-amino-5-oxopentyl) 4-(2,4-difluorophenyl)benzenesulfonate
PubChem CID87281330
Molecular FormulaC17H17F2NO4S
Molecular Weight369.39 g/mol
Exact Mass369.08
IUPAC Name(5-amino-5-oxopentyl) 4-(2,4-difluorophenyl)benzenesulfonate
SMILESNC(=O)CCCCOS(=O)(=O)c1ccc(-c2ccc(F)cc2F)cc1
InChIInChI=1S/C17H17F2NO4S/c18-13-6-9-15(16(19)11-13)12-4-7-14(8-5-12)25(22,23)24-10-2-1-3-17(20)21/h4-9,11H,1-3,10H2,(H2,20,21)
InChIKeyGRNZNOFPBLWNBC-UHFFFAOYSA-N
XLogP2.99
TPSA86.46 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500369.39
LogP ≤ 52.99
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-(2,4-difluorophenyl)benzenesulfonate?
The IUPAC name of (5-amino-5-oxopentyl) 4-(2,4-difluorophenyl)benzenesulfonate (CID 87281330) is (5-amino-5-oxopentyl) 4-(2,4-difluorophenyl)benzenesulfonate.
What is the SMILES notation for (5-amino-5-oxopentyl) 4-(2,4-difluorophenyl)benzenesulfonate?
The canonical SMILES for (5-amino-5-oxopentyl) 4-(2,4-difluorophenyl)benzenesulfonate is NC(=O)CCCCOS(=O)(=O)c1ccc(-c2ccc(F)cc2F)cc1.
What is the InChIKey of (5-amino-5-oxopentyl) 4-(2,4-difluorophenyl)benzenesulfonate?
The InChIKey is GRNZNOFPBLWNBC-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17F2NO4S/c18-13-6-9-15(16(19)11-13)12-4-7-14(8-5-12)25(22,23)24-10-2-1-3-17(20)21/h4-9,11H,1-3,10H2,(H2,20,21).
What are the key properties of (5-amino-5-oxopentyl) 4-(2,4-difluorophenyl)benzenesulfonate?
(5-amino-5-oxopentyl) 4-(2,4-difluorophenyl)benzenesulfonate has a molecular weight of 369.39 g/mol, XLogP of 2.99, 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-(2,4-difluorophenyl)benzenesulfonate is sourced from PubChem (CID 87281330), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).