(6-fluoro-8-thiophen-2-yl-3,4-dihydro-2H-chromen-2-yl)methyl 4-methylbenzenesulfonate

C21H19FO4S2 — CID 18694186

IUPAC(6-fluoro-8-thiophen-2-yl-3,4-dihydro-2H-chromen-2-yl)methyl 4-methylbenzenesulfonate
SMILESCc1ccc(S(=O)(=O)OCC2CCc3cc(F)cc(-c4cccs4)c3O2)cc1
InChIInChI=1S/C21H19FO4S2/c1-14-4-8-18(9-5-14)28(23,24)25-13-17-7-6-15-11-16(22)12-19(21(15)26-17)20-3-2-10-27-20/h2-5,8-12,17H,6-7,13H2,1H3
InChIKeyAKZHWAOVTNANLZ-UHFFFAOYSA-N
MW418.51 g/mol
LogP4.96
Rot. Bonds5

About (6-fluoro-8-thiophen-2-yl-3,4-dihydro-2H-chromen-2-yl)methyl 4-methylbenzenesulfonate

(6-fluoro-8-thiophen-2-yl-3,4-dihydro-2H-chromen-2-yl)methyl 4-methylbenzenesulfonate (PubChem CID 18694186) has the molecular formula C21H19FO4S2 and a molecular weight of 418.51 g/mol. Its IUPAC name is (6-fluoro-8-thiophen-2-yl-3,4-dihydro-2H-chromen-2-yl)methyl 4-methylbenzenesulfonate.

Molecular Properties

Compound Name(6-fluoro-8-thiophen-2-yl-3,4-dihydro-2H-chromen-2-yl)methyl 4-methylbenzenesulfonate
PubChem CID18694186
Molecular FormulaC21H19FO4S2
Molecular Weight418.51 g/mol
Exact Mass418.07
IUPAC Name(6-fluoro-8-thiophen-2-yl-3,4-dihydro-2H-chromen-2-yl)methyl 4-methylbenzenesulfonate
SMILESCc1ccc(S(=O)(=O)OCC2CCc3cc(F)cc(-c4cccs4)c3O2)cc1
InChIInChI=1S/C21H19FO4S2/c1-14-4-8-18(9-5-14)28(23,24)25-13-17-7-6-15-11-16(22)12-19(21(15)26-17)20-3-2-10-27-20/h2-5,8-12,17H,6-7,13H2,1H3
InChIKeyAKZHWAOVTNANLZ-UHFFFAOYSA-N
XLogP4.96
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.51
LogP ≤ 54.96
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (6-fluoro-8-thiophen-2-yl-3,4-dihydro-2H-chromen-2-yl)methyl 4-methylbenzenesulfonate?
The IUPAC name of (6-fluoro-8-thiophen-2-yl-3,4-dihydro-2H-chromen-2-yl)methyl 4-methylbenzenesulfonate (CID 18694186) is (6-fluoro-8-thiophen-2-yl-3,4-dihydro-2H-chromen-2-yl)methyl 4-methylbenzenesulfonate.
What is the SMILES notation for (6-fluoro-8-thiophen-2-yl-3,4-dihydro-2H-chromen-2-yl)methyl 4-methylbenzenesulfonate?
The canonical SMILES for (6-fluoro-8-thiophen-2-yl-3,4-dihydro-2H-chromen-2-yl)methyl 4-methylbenzenesulfonate is Cc1ccc(S(=O)(=O)OCC2CCc3cc(F)cc(-c4cccs4)c3O2)cc1.
What is the InChIKey of (6-fluoro-8-thiophen-2-yl-3,4-dihydro-2H-chromen-2-yl)methyl 4-methylbenzenesulfonate?
The InChIKey is AKZHWAOVTNANLZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19FO4S2/c1-14-4-8-18(9-5-14)28(23,24)25-13-17-7-6-15-11-16(22)12-19(21(15)26-17)20-3-2-10-27-20/h2-5,8-12,17H,6-7,13H2,1H3.
What are the key properties of (6-fluoro-8-thiophen-2-yl-3,4-dihydro-2H-chromen-2-yl)methyl 4-methylbenzenesulfonate?
(6-fluoro-8-thiophen-2-yl-3,4-dihydro-2H-chromen-2-yl)methyl 4-methylbenzenesulfonate has a molecular weight of 418.51 g/mol, XLogP of 4.96, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (6-fluoro-8-thiophen-2-yl-3,4-dihydro-2H-chromen-2-yl)methyl 4-methylbenzenesulfonate is sourced from PubChem (CID 18694186), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).