(2-fluoro-3-hydroxy-4-phenylmethoxybutyl) 4-methylbenzenesulfonate

C18H21FO5S — CID 142742208

IUPAC(2-fluoro-3-hydroxy-4-phenylmethoxybutyl) 4-methylbenzenesulfonate
SMILESCc1ccc(S(=O)(=O)OCC(F)C(O)COCc2ccccc2)cc1
InChIInChI=1S/C18H21FO5S/c1-14-7-9-16(10-8-14)25(21,22)24-12-17(19)18(20)13-23-11-15-5-3-2-4-6-15/h2-10,17-18,20H,11-13H2,1H3
InChIKeySTXAUGISSGQRHH-UHFFFAOYSA-N
MW368.43 g/mol
LogP2.62
Rot. Bonds9

About (2-fluoro-3-hydroxy-4-phenylmethoxybutyl) 4-methylbenzenesulfonate

(2-fluoro-3-hydroxy-4-phenylmethoxybutyl) 4-methylbenzenesulfonate (PubChem CID 142742208) has the molecular formula C18H21FO5S and a molecular weight of 368.43 g/mol. Its IUPAC name is (2-fluoro-3-hydroxy-4-phenylmethoxybutyl) 4-methylbenzenesulfonate.

Molecular Properties

Compound Name(2-fluoro-3-hydroxy-4-phenylmethoxybutyl) 4-methylbenzenesulfonate
PubChem CID142742208
Molecular FormulaC18H21FO5S
Molecular Weight368.43 g/mol
Exact Mass368.11
IUPAC Name(2-fluoro-3-hydroxy-4-phenylmethoxybutyl) 4-methylbenzenesulfonate
SMILESCc1ccc(S(=O)(=O)OCC(F)C(O)COCc2ccccc2)cc1
InChIInChI=1S/C18H21FO5S/c1-14-7-9-16(10-8-14)25(21,22)24-12-17(19)18(20)13-23-11-15-5-3-2-4-6-15/h2-10,17-18,20H,11-13H2,1H3
InChIKeySTXAUGISSGQRHH-UHFFFAOYSA-N
XLogP2.62
TPSA72.83 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.43
LogP ≤ 52.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze (2-fluoro-3-hydroxy-4-phenylmethoxybutyl) 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 (2-fluoro-3-hydroxy-4-phenylmethoxybutyl) 4-methylbenzenesulfonate?
The IUPAC name of (2-fluoro-3-hydroxy-4-phenylmethoxybutyl) 4-methylbenzenesulfonate (CID 142742208) is (2-fluoro-3-hydroxy-4-phenylmethoxybutyl) 4-methylbenzenesulfonate.
What is the SMILES notation for (2-fluoro-3-hydroxy-4-phenylmethoxybutyl) 4-methylbenzenesulfonate?
The canonical SMILES for (2-fluoro-3-hydroxy-4-phenylmethoxybutyl) 4-methylbenzenesulfonate is Cc1ccc(S(=O)(=O)OCC(F)C(O)COCc2ccccc2)cc1.
What is the InChIKey of (2-fluoro-3-hydroxy-4-phenylmethoxybutyl) 4-methylbenzenesulfonate?
The InChIKey is STXAUGISSGQRHH-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21FO5S/c1-14-7-9-16(10-8-14)25(21,22)24-12-17(19)18(20)13-23-11-15-5-3-2-4-6-15/h2-10,17-18,20H,11-13H2,1H3.
What are the key properties of (2-fluoro-3-hydroxy-4-phenylmethoxybutyl) 4-methylbenzenesulfonate?
(2-fluoro-3-hydroxy-4-phenylmethoxybutyl) 4-methylbenzenesulfonate has a molecular weight of 368.43 g/mol, XLogP of 2.62, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2-fluoro-3-hydroxy-4-phenylmethoxybutyl) 4-methylbenzenesulfonate is sourced from PubChem (CID 142742208), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).