(5-amino-5-oxopentyl) 4-(4-fluorophenyl)benzenesulfonate

C17H18FNO4S — CID 87323203

IUPAC(5-amino-5-oxopentyl) 4-(4-fluorophenyl)benzenesulfonate
SMILESNC(=O)CCCCOS(=O)(=O)c1ccc(-c2ccc(F)cc2)cc1
InChIInChI=1S/C17H18FNO4S/c18-15-8-4-13(5-9-15)14-6-10-16(11-7-14)24(21,22)23-12-2-1-3-17(19)20/h4-11H,1-3,12H2,(H2,19,20)
InChIKeySLYXFKQTPHHFNA-UHFFFAOYSA-N
MW351.40 g/mol
LogP2.85
Rot. Bonds8

About (5-amino-5-oxopentyl) 4-(4-fluorophenyl)benzenesulfonate

(5-amino-5-oxopentyl) 4-(4-fluorophenyl)benzenesulfonate (PubChem CID 87323203) has the molecular formula C17H18FNO4S and a molecular weight of 351.40 g/mol. Its IUPAC name is (5-amino-5-oxopentyl) 4-(4-fluorophenyl)benzenesulfonate.

Molecular Properties

Compound Name(5-amino-5-oxopentyl) 4-(4-fluorophenyl)benzenesulfonate
PubChem CID87323203
Molecular FormulaC17H18FNO4S
Molecular Weight351.40 g/mol
Exact Mass351.09
IUPAC Name(5-amino-5-oxopentyl) 4-(4-fluorophenyl)benzenesulfonate
SMILESNC(=O)CCCCOS(=O)(=O)c1ccc(-c2ccc(F)cc2)cc1
InChIInChI=1S/C17H18FNO4S/c18-15-8-4-13(5-9-15)14-6-10-16(11-7-14)24(21,22)23-12-2-1-3-17(19)20/h4-11H,1-3,12H2,(H2,19,20)
InChIKeySLYXFKQTPHHFNA-UHFFFAOYSA-N
XLogP2.85
TPSA86.46 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.40
LogP ≤ 52.85
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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Related Compounds

(5-Amino-5-oxopentyl) 4-(2,4-difluorophenyl)benzenesulfonate
CID 87281330
(4-Amino-4-oxobutyl) 4-(2,4-difluorophenyl)benzenesulfonate
CID 87281370
(4-Amino-4-oxobutyl) 4-[4-(trifluoromethyl)phenyl]benzenesulfonate
CID 87322982
(4-Amino-4-oxobutyl) 2-(4-fluorophenyl)benzenesulfonate
CID 87323057
(4-Amino-4-oxobutyl) 4-(2,4-difluorophenyl)-3-methylbenzenesulfonate
CID 87323131
(5-Amino-5-oxopentyl) 4-[2-(trifluoromethyl)phenyl]benzenesulfonate
CID 87323196
(4-Amino-4-oxobutyl) 3-[4-(trifluoromethyl)phenyl]benzenesulfonate
CID 87323292
(4-Amino-4-oxobutyl) 2-fluoro-4-[4-(trifluoromethyl)phenyl]benzenesulfonate
CID 87323303
(4-Amino-4-oxobutyl) 4-(4-fluorophenyl)benzenesulfonate
CID 87323312
(4-Amino-4-oxobutyl) 4-phenyl-2-(trifluoromethyl)benzenesulfonate
CID 87323459
(5-Amino-5-oxopentyl) 4-(3,4-difluorophenyl)benzenesulfonate
CID 87323581
(4-Amino-4-oxobutyl) 4-(2-fluorophenyl)benzenesulfonate
CID 87323633

Frequently Asked Questions

What is the IUPAC name of (5-amino-5-oxopentyl) 4-(4-fluorophenyl)benzenesulfonate?
The IUPAC name of (5-amino-5-oxopentyl) 4-(4-fluorophenyl)benzenesulfonate (CID 87323203) is (5-amino-5-oxopentyl) 4-(4-fluorophenyl)benzenesulfonate.
What is the SMILES notation for (5-amino-5-oxopentyl) 4-(4-fluorophenyl)benzenesulfonate?
The canonical SMILES for (5-amino-5-oxopentyl) 4-(4-fluorophenyl)benzenesulfonate is NC(=O)CCCCOS(=O)(=O)c1ccc(-c2ccc(F)cc2)cc1.
What is the InChIKey of (5-amino-5-oxopentyl) 4-(4-fluorophenyl)benzenesulfonate?
The InChIKey is SLYXFKQTPHHFNA-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18FNO4S/c18-15-8-4-13(5-9-15)14-6-10-16(11-7-14)24(21,22)23-12-2-1-3-17(19)20/h4-11H,1-3,12H2,(H2,19,20).
What are the key properties of (5-amino-5-oxopentyl) 4-(4-fluorophenyl)benzenesulfonate?
(5-amino-5-oxopentyl) 4-(4-fluorophenyl)benzenesulfonate has a molecular weight of 351.40 g/mol, XLogP of 2.85, 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-(4-fluorophenyl)benzenesulfonate is sourced from PubChem (CID 87323203), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).