[2-[2-(1,3-dioxolan-2-yl)-6-fluorophenyl]sulfanylphenyl]methyl methanesulfonate

C17H17FO5S2 — CID 129079464

IUPAC[2-[2-(1,3-dioxolan-2-yl)-6-fluorophenyl]sulfanylphenyl]methyl methanesulfonate
SMILESCS(=O)(=O)OCc1ccccc1Sc1c(F)cccc1C1OCCO1
InChIInChI=1S/C17H17FO5S2/c1-25(19,20)23-11-12-5-2-3-8-15(12)24-16-13(6-4-7-14(16)18)17-21-9-10-22-17/h2-8,17H,9-11H2,1H3
InChIKeyXJFSMRHNRVSNSA-UHFFFAOYSA-N
MW384.45 g/mol
LogP3.50
Rot. Bonds6

About [2-[2-(1,3-dioxolan-2-yl)-6-fluorophenyl]sulfanylphenyl]methyl methanesulfonate

[2-[2-(1,3-dioxolan-2-yl)-6-fluorophenyl]sulfanylphenyl]methyl methanesulfonate (PubChem CID 129079464) has the molecular formula C17H17FO5S2 and a molecular weight of 384.45 g/mol. Its IUPAC name is [2-[2-(1,3-dioxolan-2-yl)-6-fluorophenyl]sulfanylphenyl]methyl methanesulfonate.

Molecular Properties

Compound Name[2-[2-(1,3-dioxolan-2-yl)-6-fluorophenyl]sulfanylphenyl]methyl methanesulfonate
PubChem CID129079464
Molecular FormulaC17H17FO5S2
Molecular Weight384.45 g/mol
Exact Mass384.05
IUPAC Name[2-[2-(1,3-dioxolan-2-yl)-6-fluorophenyl]sulfanylphenyl]methyl methanesulfonate
SMILESCS(=O)(=O)OCc1ccccc1Sc1c(F)cccc1C1OCCO1
InChIInChI=1S/C17H17FO5S2/c1-25(19,20)23-11-12-5-2-3-8-15(12)24-16-13(6-4-7-14(16)18)17-21-9-10-22-17/h2-8,17H,9-11H2,1H3
InChIKeyXJFSMRHNRVSNSA-UHFFFAOYSA-N
XLogP3.50
TPSA61.83 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.45
LogP ≤ 53.50
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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 [2-[2-(1,3-dioxolan-2-yl)-6-fluorophenyl]sulfanylphenyl]methyl methanesulfonate?
The IUPAC name of [2-[2-(1,3-dioxolan-2-yl)-6-fluorophenyl]sulfanylphenyl]methyl methanesulfonate (CID 129079464) is [2-[2-(1,3-dioxolan-2-yl)-6-fluorophenyl]sulfanylphenyl]methyl methanesulfonate.
What is the SMILES notation for [2-[2-(1,3-dioxolan-2-yl)-6-fluorophenyl]sulfanylphenyl]methyl methanesulfonate?
The canonical SMILES for [2-[2-(1,3-dioxolan-2-yl)-6-fluorophenyl]sulfanylphenyl]methyl methanesulfonate is CS(=O)(=O)OCc1ccccc1Sc1c(F)cccc1C1OCCO1.
What is the InChIKey of [2-[2-(1,3-dioxolan-2-yl)-6-fluorophenyl]sulfanylphenyl]methyl methanesulfonate?
The InChIKey is XJFSMRHNRVSNSA-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17FO5S2/c1-25(19,20)23-11-12-5-2-3-8-15(12)24-16-13(6-4-7-14(16)18)17-21-9-10-22-17/h2-8,17H,9-11H2,1H3.
What are the key properties of [2-[2-(1,3-dioxolan-2-yl)-6-fluorophenyl]sulfanylphenyl]methyl methanesulfonate?
[2-[2-(1,3-dioxolan-2-yl)-6-fluorophenyl]sulfanylphenyl]methyl methanesulfonate has a molecular weight of 384.45 g/mol, XLogP of 3.50, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[2-(1,3-dioxolan-2-yl)-6-fluorophenyl]sulfanylphenyl]methyl methanesulfonate is sourced from PubChem (CID 129079464), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).