(5-fluoro-1,2,3,4-tetrahydronaphthalen-2-yl) methanesulfonate

C11H13FO3S — CID 19699385

IUPAC(5-fluoro-1,2,3,4-tetrahydronaphthalen-2-yl) methanesulfonate
SMILESCS(=O)(=O)OC1CCc2c(F)cccc2C1
InChIInChI=1S/C11H13FO3S/c1-16(13,14)15-9-5-6-10-8(7-9)3-2-4-11(10)12/h2-4,9H,5-7H2,1H3
InChIKeyQTPMYWLEYHCEQM-UHFFFAOYSA-N
MW244.29 g/mol
LogP1.66
Rot. Bonds2

About (5-fluoro-1,2,3,4-tetrahydronaphthalen-2-yl) methanesulfonate

(5-fluoro-1,2,3,4-tetrahydronaphthalen-2-yl) methanesulfonate (PubChem CID 19699385) has the molecular formula C11H13FO3S and a molecular weight of 244.29 g/mol. Its IUPAC name is (5-fluoro-1,2,3,4-tetrahydronaphthalen-2-yl) methanesulfonate.

Molecular Properties

Compound Name(5-fluoro-1,2,3,4-tetrahydronaphthalen-2-yl) methanesulfonate
PubChem CID19699385
Molecular FormulaC11H13FO3S
Molecular Weight244.29 g/mol
Exact Mass244.06
IUPAC Name(5-fluoro-1,2,3,4-tetrahydronaphthalen-2-yl) methanesulfonate
SMILESCS(=O)(=O)OC1CCc2c(F)cccc2C1
InChIInChI=1S/C11H13FO3S/c1-16(13,14)15-9-5-6-10-8(7-9)3-2-4-11(10)12/h2-4,9H,5-7H2,1H3
InChIKeyQTPMYWLEYHCEQM-UHFFFAOYSA-N
XLogP1.66
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500244.29
LogP ≤ 51.66
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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 (5-fluoro-1,2,3,4-tetrahydronaphthalen-2-yl) methanesulfonate?
The IUPAC name of (5-fluoro-1,2,3,4-tetrahydronaphthalen-2-yl) methanesulfonate (CID 19699385) is (5-fluoro-1,2,3,4-tetrahydronaphthalen-2-yl) methanesulfonate.
What is the SMILES notation for (5-fluoro-1,2,3,4-tetrahydronaphthalen-2-yl) methanesulfonate?
The canonical SMILES for (5-fluoro-1,2,3,4-tetrahydronaphthalen-2-yl) methanesulfonate is CS(=O)(=O)OC1CCc2c(F)cccc2C1.
What is the InChIKey of (5-fluoro-1,2,3,4-tetrahydronaphthalen-2-yl) methanesulfonate?
The InChIKey is QTPMYWLEYHCEQM-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13FO3S/c1-16(13,14)15-9-5-6-10-8(7-9)3-2-4-11(10)12/h2-4,9H,5-7H2,1H3.
What are the key properties of (5-fluoro-1,2,3,4-tetrahydronaphthalen-2-yl) methanesulfonate?
(5-fluoro-1,2,3,4-tetrahydronaphthalen-2-yl) methanesulfonate has a molecular weight of 244.29 g/mol, XLogP of 1.66, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (5-fluoro-1,2,3,4-tetrahydronaphthalen-2-yl) methanesulfonate is sourced from PubChem (CID 19699385), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).