(4-fluoro-7-oxooctyl) 4-methylbenzenesulfonate

C15H21FO4S — CID 154713613

IUPAC(4-fluoro-7-oxooctyl) 4-methylbenzenesulfonate
SMILESCC(=O)CCC(F)CCCOS(=O)(=O)c1ccc(C)cc1
InChIInChI=1S/C15H21FO4S/c1-12-5-9-15(10-6-12)21(18,19)20-11-3-4-14(16)8-7-13(2)17/h5-6,9-10,14H,3-4,7-8,11H2,1-2H3
InChIKeyFTBKXZCMZGZFPN-UHFFFAOYSA-N
MW316.39 g/mol
LogP3.19
Rot. Bonds9

About (4-fluoro-7-oxooctyl) 4-methylbenzenesulfonate

(4-fluoro-7-oxooctyl) 4-methylbenzenesulfonate (PubChem CID 154713613) has the molecular formula C15H21FO4S and a molecular weight of 316.39 g/mol. Its IUPAC name is (4-fluoro-7-oxooctyl) 4-methylbenzenesulfonate.

Molecular Properties

Compound Name(4-fluoro-7-oxooctyl) 4-methylbenzenesulfonate
PubChem CID154713613
Molecular FormulaC15H21FO4S
Molecular Weight316.39 g/mol
Exact Mass316.11
IUPAC Name(4-fluoro-7-oxooctyl) 4-methylbenzenesulfonate
SMILESCC(=O)CCC(F)CCCOS(=O)(=O)c1ccc(C)cc1
InChIInChI=1S/C15H21FO4S/c1-12-5-9-15(10-6-12)21(18,19)20-11-3-4-14(16)8-7-13(2)17/h5-6,9-10,14H,3-4,7-8,11H2,1-2H3
InChIKeyFTBKXZCMZGZFPN-UHFFFAOYSA-N
XLogP3.19
TPSA60.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.39
LogP ≤ 53.19
H-Bond Donors ≤ 50
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'}

Analyze (4-fluoro-7-oxooctyl) 4-methylbenzenesulfonate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (4-fluoro-7-oxooctyl) 4-methylbenzenesulfonate?
The IUPAC name of (4-fluoro-7-oxooctyl) 4-methylbenzenesulfonate (CID 154713613) is (4-fluoro-7-oxooctyl) 4-methylbenzenesulfonate.
What is the SMILES notation for (4-fluoro-7-oxooctyl) 4-methylbenzenesulfonate?
The canonical SMILES for (4-fluoro-7-oxooctyl) 4-methylbenzenesulfonate is CC(=O)CCC(F)CCCOS(=O)(=O)c1ccc(C)cc1.
What is the InChIKey of (4-fluoro-7-oxooctyl) 4-methylbenzenesulfonate?
The InChIKey is FTBKXZCMZGZFPN-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21FO4S/c1-12-5-9-15(10-6-12)21(18,19)20-11-3-4-14(16)8-7-13(2)17/h5-6,9-10,14H,3-4,7-8,11H2,1-2H3.
What are the key properties of (4-fluoro-7-oxooctyl) 4-methylbenzenesulfonate?
(4-fluoro-7-oxooctyl) 4-methylbenzenesulfonate has a molecular weight of 316.39 g/mol, XLogP of 3.19, 9 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4-fluoro-7-oxooctyl) 4-methylbenzenesulfonate is sourced from PubChem (CID 154713613), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).