(7-fluoro-1,4-dioxaspiro[4.5]decan-8-yl) 4-methylbenzenesulfonate

C15H19FO5S — CID 178081168

IUPAC(7-fluoro-1,4-dioxaspiro[4.5]decan-8-yl) 4-methylbenzenesulfonate
SMILESCc1ccc(S(=O)(=O)OC2CCC3(CC2F)OCCO3)cc1
InChIInChI=1S/C15H19FO5S/c1-11-2-4-12(5-3-11)22(17,18)21-14-6-7-15(10-13(14)16)19-8-9-20-15/h2-5,13-14H,6-10H2,1H3
InChIKeyNQYZASXASZLHNP-UHFFFAOYSA-N
MW330.38 g/mol
LogP2.33
Rot. Bonds3

About (7-fluoro-1,4-dioxaspiro[4.5]decan-8-yl) 4-methylbenzenesulfonate

(7-fluoro-1,4-dioxaspiro[4.5]decan-8-yl) 4-methylbenzenesulfonate (PubChem CID 178081168) has the molecular formula C15H19FO5S and a molecular weight of 330.38 g/mol. Its IUPAC name is (7-fluoro-1,4-dioxaspiro[4.5]decan-8-yl) 4-methylbenzenesulfonate.

Molecular Properties

Compound Name(7-fluoro-1,4-dioxaspiro[4.5]decan-8-yl) 4-methylbenzenesulfonate
PubChem CID178081168
Molecular FormulaC15H19FO5S
Molecular Weight330.38 g/mol
Exact Mass330.09
IUPAC Name(7-fluoro-1,4-dioxaspiro[4.5]decan-8-yl) 4-methylbenzenesulfonate
SMILESCc1ccc(S(=O)(=O)OC2CCC3(CC2F)OCCO3)cc1
InChIInChI=1S/C15H19FO5S/c1-11-2-4-12(5-3-11)22(17,18)21-14-6-7-15(10-13(14)16)19-8-9-20-15/h2-5,13-14H,6-10H2,1H3
InChIKeyNQYZASXASZLHNP-UHFFFAOYSA-N
XLogP2.33
TPSA61.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.38
LogP ≤ 52.33
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze (7-fluoro-1,4-dioxaspiro[4.5]decan-8-yl) 4-methylbenzenesulfonate with MolForge

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Related Compounds

2,2-Dimethyl-1,3-dioxolan-4-ylmethyl p-toluenesulfonate
CID 235097
1,3-Dioxolane-4,5-dimethanol, 2,2-dimethyl-, 4,5-bis(4-methylbenzenesulfonate), (4S,5S)-
CID 97439
(S)-(+)-2,2-Dimethyl-1,3-dioxolan-4-ylmethyl p-Toluenesulfonate
CID 2723760
(R)-(-)-2,2-Dimethyl-1,3-dioxolan-4-ylmethyl p-Toluenesulfonate
CID 6993835
(4R-trans)-2,2-Dimethyl-1,3-dioxolane-4,5-dimethyl bis(toluene-p-sulphonate)
CID 97446
(2,2-Dimethyl-1,3-dioxolane-4,5-diyl)bis(methylene) bis(4-methylbenzenesulfonate)
CID 275953
(Tetrahydrofuran-2,5-diyl)bis(methylene) bis(4-methylbenzenesulfonate)
CID 259634
(Tetrahydrofuran-2-yl)methyl 4-methylbenzenesulfonate
CID 4522871
Toluene-4-sulfonic acid 8-methyl-tetrahydro-1,3,5,7-tetraoxa-benzocyclohepten-9-yl ester
CID 345984
1,3-Dioxolane-5-methanol, 2,2,4-trimethyl-, p-toluenesulfonate (ester), DL-erythro-
CID 98087
Tetrahydrofuran-3-YL 4-methylbenzenesulfonate, (3R)-
CID 11149197
((2R,5S)-5-(((4-methylbenzenesulfonyl)oxy)methyl)oxolan-2-yl)methyl 4-methylbenzene-1-sulfonate
CID 12948928

Frequently Asked Questions

What is the IUPAC name of (7-fluoro-1,4-dioxaspiro[4.5]decan-8-yl) 4-methylbenzenesulfonate?
The IUPAC name of (7-fluoro-1,4-dioxaspiro[4.5]decan-8-yl) 4-methylbenzenesulfonate (CID 178081168) is (7-fluoro-1,4-dioxaspiro[4.5]decan-8-yl) 4-methylbenzenesulfonate.
What is the SMILES notation for (7-fluoro-1,4-dioxaspiro[4.5]decan-8-yl) 4-methylbenzenesulfonate?
The canonical SMILES for (7-fluoro-1,4-dioxaspiro[4.5]decan-8-yl) 4-methylbenzenesulfonate is Cc1ccc(S(=O)(=O)OC2CCC3(CC2F)OCCO3)cc1.
What is the InChIKey of (7-fluoro-1,4-dioxaspiro[4.5]decan-8-yl) 4-methylbenzenesulfonate?
The InChIKey is NQYZASXASZLHNP-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H19FO5S/c1-11-2-4-12(5-3-11)22(17,18)21-14-6-7-15(10-13(14)16)19-8-9-20-15/h2-5,13-14H,6-10H2,1H3.
What are the key properties of (7-fluoro-1,4-dioxaspiro[4.5]decan-8-yl) 4-methylbenzenesulfonate?
(7-fluoro-1,4-dioxaspiro[4.5]decan-8-yl) 4-methylbenzenesulfonate has a molecular weight of 330.38 g/mol, XLogP of 2.33, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (7-fluoro-1,4-dioxaspiro[4.5]decan-8-yl) 4-methylbenzenesulfonate is sourced from PubChem (CID 178081168), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).