3-[(2-chloro-6-fluorophenyl)methyl]-1,1-dioxothiolan-3-ol

C11H12ClFO3S — CID 63162425

IUPAC3-[(2-chloro-6-fluorophenyl)methyl]-1,1-dioxothiolan-3-ol
SMILESO=S1(=O)CCC(O)(Cc2c(F)cccc2Cl)C1
InChIInChI=1S/C11H12ClFO3S/c12-9-2-1-3-10(13)8(9)6-11(14)4-5-17(15,16)7-11/h1-3,14H,4-7H2
InChIKeyYTQRDIXRUGQXQN-UHFFFAOYSA-N
MW278.73 g/mol
LogP1.57
Rot. Bonds2

About 3-[(2-chloro-6-fluorophenyl)methyl]-1,1-dioxothiolan-3-ol

3-[(2-chloro-6-fluorophenyl)methyl]-1,1-dioxothiolan-3-ol (PubChem CID 63162425) has the molecular formula C11H12ClFO3S and a molecular weight of 278.73 g/mol. Its IUPAC name is 3-[(2-chloro-6-fluorophenyl)methyl]-1,1-dioxothiolan-3-ol.

Molecular Properties

Compound Name3-[(2-chloro-6-fluorophenyl)methyl]-1,1-dioxothiolan-3-ol
PubChem CID63162425
Molecular FormulaC11H12ClFO3S
Molecular Weight278.73 g/mol
Exact Mass278.02
IUPAC Name3-[(2-chloro-6-fluorophenyl)methyl]-1,1-dioxothiolan-3-ol
SMILESO=S1(=O)CCC(O)(Cc2c(F)cccc2Cl)C1
InChIInChI=1S/C11H12ClFO3S/c12-9-2-1-3-10(13)8(9)6-11(14)4-5-17(15,16)7-11/h1-3,14H,4-7H2
InChIKeyYTQRDIXRUGQXQN-UHFFFAOYSA-N
XLogP1.57
TPSA54.37 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.73
LogP ≤ 51.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-[(2-chloro-6-fluorophenyl)methyl]-1,1-dioxothiolan-3-ol?
The IUPAC name of 3-[(2-chloro-6-fluorophenyl)methyl]-1,1-dioxothiolan-3-ol (CID 63162425) is 3-[(2-chloro-6-fluorophenyl)methyl]-1,1-dioxothiolan-3-ol.
What is the SMILES notation for 3-[(2-chloro-6-fluorophenyl)methyl]-1,1-dioxothiolan-3-ol?
The canonical SMILES for 3-[(2-chloro-6-fluorophenyl)methyl]-1,1-dioxothiolan-3-ol is O=S1(=O)CCC(O)(Cc2c(F)cccc2Cl)C1.
What is the InChIKey of 3-[(2-chloro-6-fluorophenyl)methyl]-1,1-dioxothiolan-3-ol?
The InChIKey is YTQRDIXRUGQXQN-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12ClFO3S/c12-9-2-1-3-10(13)8(9)6-11(14)4-5-17(15,16)7-11/h1-3,14H,4-7H2.
What are the key properties of 3-[(2-chloro-6-fluorophenyl)methyl]-1,1-dioxothiolan-3-ol?
3-[(2-chloro-6-fluorophenyl)methyl]-1,1-dioxothiolan-3-ol has a molecular weight of 278.73 g/mol, XLogP of 1.57, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(2-chloro-6-fluorophenyl)methyl]-1,1-dioxothiolan-3-ol is sourced from PubChem (CID 63162425), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).