4-(3-fluoro-5-methoxyanilino)-1,1-dioxothiolan-3-ol

C11H14FNO4S — CID 114263004

IUPAC4-(3-fluoro-5-methoxyanilino)-1,1-dioxothiolan-3-ol
SMILESCOc1cc(F)cc(NC2CS(=O)(=O)CC2O)c1
InChIInChI=1S/C11H14FNO4S/c1-17-9-3-7(12)2-8(4-9)13-10-5-18(15,16)6-11(10)14/h2-4,10-11,13-14H,5-6H2,1H3
InChIKeyITPTZHKCYJIJLW-UHFFFAOYSA-N
MW275.30 g/mol
LogP0.40
Rot. Bonds3

About 4-(3-fluoro-5-methoxyanilino)-1,1-dioxothiolan-3-ol

4-(3-fluoro-5-methoxyanilino)-1,1-dioxothiolan-3-ol (PubChem CID 114263004) has the molecular formula C11H14FNO4S and a molecular weight of 275.30 g/mol. Its IUPAC name is 4-(3-fluoro-5-methoxyanilino)-1,1-dioxothiolan-3-ol.

Molecular Properties

Compound Name4-(3-fluoro-5-methoxyanilino)-1,1-dioxothiolan-3-ol
PubChem CID114263004
Molecular FormulaC11H14FNO4S
Molecular Weight275.30 g/mol
Exact Mass275.06
IUPAC Name4-(3-fluoro-5-methoxyanilino)-1,1-dioxothiolan-3-ol
SMILESCOc1cc(F)cc(NC2CS(=O)(=O)CC2O)c1
InChIInChI=1S/C11H14FNO4S/c1-17-9-3-7(12)2-8(4-9)13-10-5-18(15,16)6-11(10)14/h2-4,10-11,13-14H,5-6H2,1H3
InChIKeyITPTZHKCYJIJLW-UHFFFAOYSA-N
XLogP0.40
TPSA75.63 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500275.30
LogP ≤ 50.40
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-(3-fluoro-5-methoxyanilino)-1,1-dioxothiolan-3-ol?
The IUPAC name of 4-(3-fluoro-5-methoxyanilino)-1,1-dioxothiolan-3-ol (CID 114263004) is 4-(3-fluoro-5-methoxyanilino)-1,1-dioxothiolan-3-ol.
What is the SMILES notation for 4-(3-fluoro-5-methoxyanilino)-1,1-dioxothiolan-3-ol?
The canonical SMILES for 4-(3-fluoro-5-methoxyanilino)-1,1-dioxothiolan-3-ol is COc1cc(F)cc(NC2CS(=O)(=O)CC2O)c1.
What is the InChIKey of 4-(3-fluoro-5-methoxyanilino)-1,1-dioxothiolan-3-ol?
The InChIKey is ITPTZHKCYJIJLW-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H14FNO4S/c1-17-9-3-7(12)2-8(4-9)13-10-5-18(15,16)6-11(10)14/h2-4,10-11,13-14H,5-6H2,1H3.
What are the key properties of 4-(3-fluoro-5-methoxyanilino)-1,1-dioxothiolan-3-ol?
4-(3-fluoro-5-methoxyanilino)-1,1-dioxothiolan-3-ol has a molecular weight of 275.30 g/mol, XLogP of 0.40, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3-fluoro-5-methoxyanilino)-1,1-dioxothiolan-3-ol is sourced from PubChem (CID 114263004), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).