1-(4-chloro-3-fluorophenyl)-3-(1,1-dioxothiolan-3-yl)propan-2-ol

C13H16ClFO3S — CID 107894409

IUPAC1-(4-chloro-3-fluorophenyl)-3-(1,1-dioxothiolan-3-yl)propan-2-ol
SMILESO=S1(=O)CCC(CC(O)Cc2ccc(Cl)c(F)c2)C1
InChIInChI=1S/C13H16ClFO3S/c14-12-2-1-9(7-13(12)15)5-11(16)6-10-3-4-19(17,18)8-10/h1-2,7,10-11,16H,3-6,8H2
InChIKeyVKXYECQNRBBHGB-UHFFFAOYSA-N
MW306.79 g/mol
LogP2.21
Rot. Bonds4

About 1-(4-chloro-3-fluorophenyl)-3-(1,1-dioxothiolan-3-yl)propan-2-ol

1-(4-chloro-3-fluorophenyl)-3-(1,1-dioxothiolan-3-yl)propan-2-ol (PubChem CID 107894409) has the molecular formula C13H16ClFO3S and a molecular weight of 306.79 g/mol. Its IUPAC name is 1-(4-chloro-3-fluorophenyl)-3-(1,1-dioxothiolan-3-yl)propan-2-ol.

Molecular Properties

Compound Name1-(4-chloro-3-fluorophenyl)-3-(1,1-dioxothiolan-3-yl)propan-2-ol
PubChem CID107894409
Molecular FormulaC13H16ClFO3S
Molecular Weight306.79 g/mol
Exact Mass306.05
IUPAC Name1-(4-chloro-3-fluorophenyl)-3-(1,1-dioxothiolan-3-yl)propan-2-ol
SMILESO=S1(=O)CCC(CC(O)Cc2ccc(Cl)c(F)c2)C1
InChIInChI=1S/C13H16ClFO3S/c14-12-2-1-9(7-13(12)15)5-11(16)6-10-3-4-19(17,18)8-10/h1-2,7,10-11,16H,3-6,8H2
InChIKeyVKXYECQNRBBHGB-UHFFFAOYSA-N
XLogP2.21
TPSA54.37 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.79
LogP ≤ 52.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-(4-chloro-3-fluorophenyl)-3-(1,1-dioxothiolan-3-yl)propan-2-ol?
The IUPAC name of 1-(4-chloro-3-fluorophenyl)-3-(1,1-dioxothiolan-3-yl)propan-2-ol (CID 107894409) is 1-(4-chloro-3-fluorophenyl)-3-(1,1-dioxothiolan-3-yl)propan-2-ol.
What is the SMILES notation for 1-(4-chloro-3-fluorophenyl)-3-(1,1-dioxothiolan-3-yl)propan-2-ol?
The canonical SMILES for 1-(4-chloro-3-fluorophenyl)-3-(1,1-dioxothiolan-3-yl)propan-2-ol is O=S1(=O)CCC(CC(O)Cc2ccc(Cl)c(F)c2)C1.
What is the InChIKey of 1-(4-chloro-3-fluorophenyl)-3-(1,1-dioxothiolan-3-yl)propan-2-ol?
The InChIKey is VKXYECQNRBBHGB-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16ClFO3S/c14-12-2-1-9(7-13(12)15)5-11(16)6-10-3-4-19(17,18)8-10/h1-2,7,10-11,16H,3-6,8H2.
What are the key properties of 1-(4-chloro-3-fluorophenyl)-3-(1,1-dioxothiolan-3-yl)propan-2-ol?
1-(4-chloro-3-fluorophenyl)-3-(1,1-dioxothiolan-3-yl)propan-2-ol has a molecular weight of 306.79 g/mol, XLogP of 2.21, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-chloro-3-fluorophenyl)-3-(1,1-dioxothiolan-3-yl)propan-2-ol is sourced from PubChem (CID 107894409), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).