5-(3-fluoro-4-propylphenyl)-1,3,2-dioxathiane 2-oxide

C12H15FO3S — CID 123138913

IUPAC5-(3-fluoro-4-propylphenyl)-1,3,2-dioxathiane 2-oxide
SMILESCCCc1ccc(C2COS(=O)OC2)cc1F
InChIInChI=1S/C12H15FO3S/c1-2-3-9-4-5-10(6-12(9)13)11-7-15-17(14)16-8-11/h4-6,11H,2-3,7-8H2,1H3
InChIKeyOPPJCIDYTDAILB-UHFFFAOYSA-N
MW258.31 g/mol
LogP2.49
Rot. Bonds3

About 5-(3-fluoro-4-propylphenyl)-1,3,2-dioxathiane 2-oxide

5-(3-fluoro-4-propylphenyl)-1,3,2-dioxathiane 2-oxide (PubChem CID 123138913) has the molecular formula C12H15FO3S and a molecular weight of 258.31 g/mol. Its IUPAC name is 5-(3-fluoro-4-propylphenyl)-1,3,2-dioxathiane 2-oxide.

Molecular Properties

Compound Name5-(3-fluoro-4-propylphenyl)-1,3,2-dioxathiane 2-oxide
PubChem CID123138913
Molecular FormulaC12H15FO3S
Molecular Weight258.31 g/mol
Exact Mass258.07
IUPAC Name5-(3-fluoro-4-propylphenyl)-1,3,2-dioxathiane 2-oxide
SMILESCCCc1ccc(C2COS(=O)OC2)cc1F
InChIInChI=1S/C12H15FO3S/c1-2-3-9-4-5-10(6-12(9)13)11-7-15-17(14)16-8-11/h4-6,11H,2-3,7-8H2,1H3
InChIKeyOPPJCIDYTDAILB-UHFFFAOYSA-N
XLogP2.49
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500258.31
LogP ≤ 52.49
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 5-(3-fluoro-4-propylphenyl)-1,3,2-dioxathiane 2-oxide?
The IUPAC name of 5-(3-fluoro-4-propylphenyl)-1,3,2-dioxathiane 2-oxide (CID 123138913) is 5-(3-fluoro-4-propylphenyl)-1,3,2-dioxathiane 2-oxide.
What is the SMILES notation for 5-(3-fluoro-4-propylphenyl)-1,3,2-dioxathiane 2-oxide?
The canonical SMILES for 5-(3-fluoro-4-propylphenyl)-1,3,2-dioxathiane 2-oxide is CCCc1ccc(C2COS(=O)OC2)cc1F.
What is the InChIKey of 5-(3-fluoro-4-propylphenyl)-1,3,2-dioxathiane 2-oxide?
The InChIKey is OPPJCIDYTDAILB-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15FO3S/c1-2-3-9-4-5-10(6-12(9)13)11-7-15-17(14)16-8-11/h4-6,11H,2-3,7-8H2,1H3.
What are the key properties of 5-(3-fluoro-4-propylphenyl)-1,3,2-dioxathiane 2-oxide?
5-(3-fluoro-4-propylphenyl)-1,3,2-dioxathiane 2-oxide has a molecular weight of 258.31 g/mol, XLogP of 2.49, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(3-fluoro-4-propylphenyl)-1,3,2-dioxathiane 2-oxide is sourced from PubChem (CID 123138913), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).