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

C19H17FO4S — CID 18694175

IUPAC(8-ethynyl-6-fluoro-3,4-dihydro-2H-chromen-2-yl)methyl 4-methylbenzenesulfonate
SMILESC#Cc1cc(F)cc2c1OC(COS(=O)(=O)c1ccc(C)cc1)CC2
InChIInChI=1S/C19H17FO4S/c1-3-14-10-16(20)11-15-6-7-17(24-19(14)15)12-23-25(21,22)18-8-4-13(2)5-9-18/h1,4-5,8-11,17H,6-7,12H2,2H3
InChIKeyLSXZAELPHVMNEE-UHFFFAOYSA-N
MW360.41 g/mol
LogP3.21
Rot. Bonds4

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

(8-ethynyl-6-fluoro-3,4-dihydro-2H-chromen-2-yl)methyl 4-methylbenzenesulfonate (PubChem CID 18694175) has the molecular formula C19H17FO4S and a molecular weight of 360.41 g/mol. Its IUPAC name is (8-ethynyl-6-fluoro-3,4-dihydro-2H-chromen-2-yl)methyl 4-methylbenzenesulfonate.

Molecular Properties

Compound Name(8-ethynyl-6-fluoro-3,4-dihydro-2H-chromen-2-yl)methyl 4-methylbenzenesulfonate
PubChem CID18694175
Molecular FormulaC19H17FO4S
Molecular Weight360.41 g/mol
Exact Mass360.08
IUPAC Name(8-ethynyl-6-fluoro-3,4-dihydro-2H-chromen-2-yl)methyl 4-methylbenzenesulfonate
SMILESC#Cc1cc(F)cc2c1OC(COS(=O)(=O)c1ccc(C)cc1)CC2
InChIInChI=1S/C19H17FO4S/c1-3-14-10-16(20)11-15-6-7-17(24-19(14)15)12-23-25(21,22)18-8-4-13(2)5-9-18/h1,4-5,8-11,17H,6-7,12H2,2H3
InChIKeyLSXZAELPHVMNEE-UHFFFAOYSA-N
XLogP3.21
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500360.41
LogP ≤ 53.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (8-ethynyl-6-fluoro-3,4-dihydro-2H-chromen-2-yl)methyl 4-methylbenzenesulfonate?
The IUPAC name of (8-ethynyl-6-fluoro-3,4-dihydro-2H-chromen-2-yl)methyl 4-methylbenzenesulfonate (CID 18694175) is (8-ethynyl-6-fluoro-3,4-dihydro-2H-chromen-2-yl)methyl 4-methylbenzenesulfonate.
What is the SMILES notation for (8-ethynyl-6-fluoro-3,4-dihydro-2H-chromen-2-yl)methyl 4-methylbenzenesulfonate?
The canonical SMILES for (8-ethynyl-6-fluoro-3,4-dihydro-2H-chromen-2-yl)methyl 4-methylbenzenesulfonate is C#Cc1cc(F)cc2c1OC(COS(=O)(=O)c1ccc(C)cc1)CC2.
What is the InChIKey of (8-ethynyl-6-fluoro-3,4-dihydro-2H-chromen-2-yl)methyl 4-methylbenzenesulfonate?
The InChIKey is LSXZAELPHVMNEE-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H17FO4S/c1-3-14-10-16(20)11-15-6-7-17(24-19(14)15)12-23-25(21,22)18-8-4-13(2)5-9-18/h1,4-5,8-11,17H,6-7,12H2,2H3.
What are the key properties of (8-ethynyl-6-fluoro-3,4-dihydro-2H-chromen-2-yl)methyl 4-methylbenzenesulfonate?
(8-ethynyl-6-fluoro-3,4-dihydro-2H-chromen-2-yl)methyl 4-methylbenzenesulfonate has a molecular weight of 360.41 g/mol, XLogP of 3.21, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (8-ethynyl-6-fluoro-3,4-dihydro-2H-chromen-2-yl)methyl 4-methylbenzenesulfonate is sourced from PubChem (CID 18694175), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).