4-(2,6-dichloro-4-fluoroanilino)-1,1-dioxothiolan-3-ol

C10H10Cl2FNO3S — CID 83079482

IUPAC4-(2,6-dichloro-4-fluoroanilino)-1,1-dioxothiolan-3-ol
SMILESO=S1(=O)CC(O)C(Nc2c(Cl)cc(F)cc2Cl)C1
InChIInChI=1S/C10H10Cl2FNO3S/c11-6-1-5(13)2-7(12)10(6)14-8-3-18(16,17)4-9(8)15/h1-2,8-9,14-15H,3-4H2
InChIKeyQVSQGSNXQXKFTP-UHFFFAOYSA-N
MW314.17 g/mol
LogP1.70
Rot. Bonds2

About 4-(2,6-dichloro-4-fluoroanilino)-1,1-dioxothiolan-3-ol

4-(2,6-dichloro-4-fluoroanilino)-1,1-dioxothiolan-3-ol (PubChem CID 83079482) has the molecular formula C10H10Cl2FNO3S and a molecular weight of 314.17 g/mol. Its IUPAC name is 4-(2,6-dichloro-4-fluoroanilino)-1,1-dioxothiolan-3-ol.

Molecular Properties

Compound Name4-(2,6-dichloro-4-fluoroanilino)-1,1-dioxothiolan-3-ol
PubChem CID83079482
Molecular FormulaC10H10Cl2FNO3S
Molecular Weight314.17 g/mol
Exact Mass312.97
IUPAC Name4-(2,6-dichloro-4-fluoroanilino)-1,1-dioxothiolan-3-ol
SMILESO=S1(=O)CC(O)C(Nc2c(Cl)cc(F)cc2Cl)C1
InChIInChI=1S/C10H10Cl2FNO3S/c11-6-1-5(13)2-7(12)10(6)14-8-3-18(16,17)4-9(8)15/h1-2,8-9,14-15H,3-4H2
InChIKeyQVSQGSNXQXKFTP-UHFFFAOYSA-N
XLogP1.70
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.17
LogP ≤ 51.70
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-(2,6-dichloro-4-fluoroanilino)-1,1-dioxothiolan-3-ol?
The IUPAC name of 4-(2,6-dichloro-4-fluoroanilino)-1,1-dioxothiolan-3-ol (CID 83079482) is 4-(2,6-dichloro-4-fluoroanilino)-1,1-dioxothiolan-3-ol.
What is the SMILES notation for 4-(2,6-dichloro-4-fluoroanilino)-1,1-dioxothiolan-3-ol?
The canonical SMILES for 4-(2,6-dichloro-4-fluoroanilino)-1,1-dioxothiolan-3-ol is O=S1(=O)CC(O)C(Nc2c(Cl)cc(F)cc2Cl)C1.
What is the InChIKey of 4-(2,6-dichloro-4-fluoroanilino)-1,1-dioxothiolan-3-ol?
The InChIKey is QVSQGSNXQXKFTP-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H10Cl2FNO3S/c11-6-1-5(13)2-7(12)10(6)14-8-3-18(16,17)4-9(8)15/h1-2,8-9,14-15H,3-4H2.
What are the key properties of 4-(2,6-dichloro-4-fluoroanilino)-1,1-dioxothiolan-3-ol?
4-(2,6-dichloro-4-fluoroanilino)-1,1-dioxothiolan-3-ol has a molecular weight of 314.17 g/mol, XLogP of 1.70, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2,6-dichloro-4-fluoroanilino)-1,1-dioxothiolan-3-ol is sourced from PubChem (CID 83079482), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).