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

C17H17FO4S — CID 86652972

IUPAC(7-fluoro-3,4-dihydro-2H-chromen-2-yl)methyl 4-methylbenzenesulfonate
SMILESCc1ccc(S(=O)(=O)OCC2CCc3ccc(F)cc3O2)cc1
InChIInChI=1S/C17H17FO4S/c1-12-2-8-16(9-3-12)23(19,20)21-11-15-7-5-13-4-6-14(18)10-17(13)22-15/h2-4,6,8-10,15H,5,7,11H2,1H3
InChIKeyMYFQJBFXTBMJID-UHFFFAOYSA-N
MW336.38 g/mol
LogP3.23
Rot. Bonds4

About (7-fluoro-3,4-dihydro-2H-chromen-2-yl)methyl 4-methylbenzenesulfonate

(7-fluoro-3,4-dihydro-2H-chromen-2-yl)methyl 4-methylbenzenesulfonate (PubChem CID 86652972) has the molecular formula C17H17FO4S and a molecular weight of 336.38 g/mol. Its IUPAC name is (7-fluoro-3,4-dihydro-2H-chromen-2-yl)methyl 4-methylbenzenesulfonate.

Molecular Properties

Compound Name(7-fluoro-3,4-dihydro-2H-chromen-2-yl)methyl 4-methylbenzenesulfonate
PubChem CID86652972
Molecular FormulaC17H17FO4S
Molecular Weight336.38 g/mol
Exact Mass336.08
IUPAC Name(7-fluoro-3,4-dihydro-2H-chromen-2-yl)methyl 4-methylbenzenesulfonate
SMILESCc1ccc(S(=O)(=O)OCC2CCc3ccc(F)cc3O2)cc1
InChIInChI=1S/C17H17FO4S/c1-12-2-8-16(9-3-12)23(19,20)21-11-15-7-5-13-4-6-14(18)10-17(13)22-15/h2-4,6,8-10,15H,5,7,11H2,1H3
InChIKeyMYFQJBFXTBMJID-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'}

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Frequently Asked Questions

What is the IUPAC name of (7-fluoro-3,4-dihydro-2H-chromen-2-yl)methyl 4-methylbenzenesulfonate?
The IUPAC name of (7-fluoro-3,4-dihydro-2H-chromen-2-yl)methyl 4-methylbenzenesulfonate (CID 86652972) is (7-fluoro-3,4-dihydro-2H-chromen-2-yl)methyl 4-methylbenzenesulfonate.
What is the SMILES notation for (7-fluoro-3,4-dihydro-2H-chromen-2-yl)methyl 4-methylbenzenesulfonate?
The canonical SMILES for (7-fluoro-3,4-dihydro-2H-chromen-2-yl)methyl 4-methylbenzenesulfonate is Cc1ccc(S(=O)(=O)OCC2CCc3ccc(F)cc3O2)cc1.
What is the InChIKey of (7-fluoro-3,4-dihydro-2H-chromen-2-yl)methyl 4-methylbenzenesulfonate?
The InChIKey is MYFQJBFXTBMJID-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17FO4S/c1-12-2-8-16(9-3-12)23(19,20)21-11-15-7-5-13-4-6-14(18)10-17(13)22-15/h2-4,6,8-10,15H,5,7,11H2,1H3.
What are the key properties of (7-fluoro-3,4-dihydro-2H-chromen-2-yl)methyl 4-methylbenzenesulfonate?
(7-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 (7-fluoro-3,4-dihydro-2H-chromen-2-yl)methyl 4-methylbenzenesulfonate is sourced from PubChem (CID 86652972), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).