(4-amino-4-oxobutyl) 4-(4-fluorophenyl)-3-methylbenzenesulfonate

C17H18FNO4S — CID 87323815

IUPAC(4-amino-4-oxobutyl) 4-(4-fluorophenyl)-3-methylbenzenesulfonate
SMILESCc1cc(S(=O)(=O)OCCCC(N)=O)ccc1-c1ccc(F)cc1
InChIInChI=1S/C17H18FNO4S/c1-12-11-15(24(21,22)23-10-2-3-17(19)20)8-9-16(12)13-4-6-14(18)7-5-13/h4-9,11H,2-3,10H2,1H3,(H2,19,20)
InChIKeyGPLBQWPBGQIVET-UHFFFAOYSA-N
MW351.40 g/mol
LogP2.77
Rot. Bonds7

About (4-amino-4-oxobutyl) 4-(4-fluorophenyl)-3-methylbenzenesulfonate

(4-amino-4-oxobutyl) 4-(4-fluorophenyl)-3-methylbenzenesulfonate (PubChem CID 87323815) has the molecular formula C17H18FNO4S and a molecular weight of 351.40 g/mol. Its IUPAC name is (4-amino-4-oxobutyl) 4-(4-fluorophenyl)-3-methylbenzenesulfonate.

Molecular Properties

Compound Name(4-amino-4-oxobutyl) 4-(4-fluorophenyl)-3-methylbenzenesulfonate
PubChem CID87323815
Molecular FormulaC17H18FNO4S
Molecular Weight351.40 g/mol
Exact Mass351.09
IUPAC Name(4-amino-4-oxobutyl) 4-(4-fluorophenyl)-3-methylbenzenesulfonate
SMILESCc1cc(S(=O)(=O)OCCCC(N)=O)ccc1-c1ccc(F)cc1
InChIInChI=1S/C17H18FNO4S/c1-12-11-15(24(21,22)23-10-2-3-17(19)20)8-9-16(12)13-4-6-14(18)7-5-13/h4-9,11H,2-3,10H2,1H3,(H2,19,20)
InChIKeyGPLBQWPBGQIVET-UHFFFAOYSA-N
XLogP2.77
TPSA86.46 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.40
LogP ≤ 52.77
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 (4-amino-4-oxobutyl) 4-(4-fluorophenyl)-3-methylbenzenesulfonate?
The IUPAC name of (4-amino-4-oxobutyl) 4-(4-fluorophenyl)-3-methylbenzenesulfonate (CID 87323815) is (4-amino-4-oxobutyl) 4-(4-fluorophenyl)-3-methylbenzenesulfonate.
What is the SMILES notation for (4-amino-4-oxobutyl) 4-(4-fluorophenyl)-3-methylbenzenesulfonate?
The canonical SMILES for (4-amino-4-oxobutyl) 4-(4-fluorophenyl)-3-methylbenzenesulfonate is Cc1cc(S(=O)(=O)OCCCC(N)=O)ccc1-c1ccc(F)cc1.
What is the InChIKey of (4-amino-4-oxobutyl) 4-(4-fluorophenyl)-3-methylbenzenesulfonate?
The InChIKey is GPLBQWPBGQIVET-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18FNO4S/c1-12-11-15(24(21,22)23-10-2-3-17(19)20)8-9-16(12)13-4-6-14(18)7-5-13/h4-9,11H,2-3,10H2,1H3,(H2,19,20).
What are the key properties of (4-amino-4-oxobutyl) 4-(4-fluorophenyl)-3-methylbenzenesulfonate?
(4-amino-4-oxobutyl) 4-(4-fluorophenyl)-3-methylbenzenesulfonate has a molecular weight of 351.40 g/mol, XLogP of 2.77, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4-amino-4-oxobutyl) 4-(4-fluorophenyl)-3-methylbenzenesulfonate is sourced from PubChem (CID 87323815), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).