(6-fluoro-3,4-dihydro-2H-chromen-2-yl)methyl 4-methylbenzenesulfonate

C17H17FO4S — CID 21460869

IUPAC(6-fluoro-3,4-dihydro-2H-chromen-2-yl)methyl 4-methylbenzenesulfonate
SMILESCc1ccc(S(=O)(=O)OCC2CCc3cc(F)ccc3O2)cc1
InChIInChI=1S/C17H17FO4S/c1-12-2-7-16(8-3-12)23(19,20)21-11-15-6-4-13-10-14(18)5-9-17(13)22-15/h2-3,5,7-10,15H,4,6,11H2,1H3
InChIKeyJPQRGBMVZGHUNA-UHFFFAOYSA-N
MW336.38 g/mol
LogP3.23
Rot. Bonds4

About (6-fluoro-3,4-dihydro-2H-chromen-2-yl)methyl 4-methylbenzenesulfonate

(6-fluoro-3,4-dihydro-2H-chromen-2-yl)methyl 4-methylbenzenesulfonate (PubChem CID 21460869) has the molecular formula C17H17FO4S and a molecular weight of 336.38 g/mol. Its IUPAC name is (6-fluoro-3,4-dihydro-2H-chromen-2-yl)methyl 4-methylbenzenesulfonate.

Molecular Properties

Compound Name(6-fluoro-3,4-dihydro-2H-chromen-2-yl)methyl 4-methylbenzenesulfonate
PubChem CID21460869
Molecular FormulaC17H17FO4S
Molecular Weight336.38 g/mol
Exact Mass336.08
IUPAC Name(6-fluoro-3,4-dihydro-2H-chromen-2-yl)methyl 4-methylbenzenesulfonate
SMILESCc1ccc(S(=O)(=O)OCC2CCc3cc(F)ccc3O2)cc1
InChIInChI=1S/C17H17FO4S/c1-12-2-7-16(8-3-12)23(19,20)21-11-15-6-4-13-10-14(18)5-9-17(13)22-15/h2-3,5,7-10,15H,4,6,11H2,1H3
InChIKeyJPQRGBMVZGHUNA-UHFFFAOYSA-N
XLogP3.23
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.38
LogP ≤ 53.23
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze (6-fluoro-3,4-dihydro-2H-chromen-2-yl)methyl 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 (6-fluoro-3,4-dihydro-2H-chromen-2-yl)methyl 4-methylbenzenesulfonate?
The IUPAC name of (6-fluoro-3,4-dihydro-2H-chromen-2-yl)methyl 4-methylbenzenesulfonate (CID 21460869) is (6-fluoro-3,4-dihydro-2H-chromen-2-yl)methyl 4-methylbenzenesulfonate.
What is the SMILES notation for (6-fluoro-3,4-dihydro-2H-chromen-2-yl)methyl 4-methylbenzenesulfonate?
The canonical SMILES for (6-fluoro-3,4-dihydro-2H-chromen-2-yl)methyl 4-methylbenzenesulfonate is Cc1ccc(S(=O)(=O)OCC2CCc3cc(F)ccc3O2)cc1.
What is the InChIKey of (6-fluoro-3,4-dihydro-2H-chromen-2-yl)methyl 4-methylbenzenesulfonate?
The InChIKey is JPQRGBMVZGHUNA-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17FO4S/c1-12-2-7-16(8-3-12)23(19,20)21-11-15-6-4-13-10-14(18)5-9-17(13)22-15/h2-3,5,7-10,15H,4,6,11H2,1H3.
What are the key properties of (6-fluoro-3,4-dihydro-2H-chromen-2-yl)methyl 4-methylbenzenesulfonate?
(6-fluoro-3,4-dihydro-2H-chromen-2-yl)methyl 4-methylbenzenesulfonate has a molecular weight of 336.38 g/mol, XLogP of 3.23, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (6-fluoro-3,4-dihydro-2H-chromen-2-yl)methyl 4-methylbenzenesulfonate is sourced from PubChem (CID 21460869), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).