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

C13H16ClFO3S — CID 105132947

IUPAC1-(4-chloro-2-fluorophenyl)-3-(1,1-dioxothiolan-3-yl)propan-2-ol
SMILESO=S1(=O)CCC(CC(O)Cc2ccc(Cl)cc2F)C1
InChIInChI=1S/C13H16ClFO3S/c14-11-2-1-10(13(15)7-11)6-12(16)5-9-3-4-19(17,18)8-9/h1-2,7,9,12,16H,3-6,8H2
InChIKeyNADCQHRLSGOHSL-UHFFFAOYSA-N
MW306.79 g/mol
LogP2.21
Rot. Bonds4

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

1-(4-chloro-2-fluorophenyl)-3-(1,1-dioxothiolan-3-yl)propan-2-ol (PubChem CID 105132947) has the molecular formula C13H16ClFO3S and a molecular weight of 306.79 g/mol. Its IUPAC name is 1-(4-chloro-2-fluorophenyl)-3-(1,1-dioxothiolan-3-yl)propan-2-ol.

Molecular Properties

Compound Name1-(4-chloro-2-fluorophenyl)-3-(1,1-dioxothiolan-3-yl)propan-2-ol
PubChem CID105132947
Molecular FormulaC13H16ClFO3S
Molecular Weight306.79 g/mol
Exact Mass306.05
IUPAC Name1-(4-chloro-2-fluorophenyl)-3-(1,1-dioxothiolan-3-yl)propan-2-ol
SMILESO=S1(=O)CCC(CC(O)Cc2ccc(Cl)cc2F)C1
InChIInChI=1S/C13H16ClFO3S/c14-11-2-1-10(13(15)7-11)6-12(16)5-9-3-4-19(17,18)8-9/h1-2,7,9,12,16H,3-6,8H2
InChIKeyNADCQHRLSGOHSL-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-2-fluorophenyl)-3-(1,1-dioxothiolan-3-yl)propan-2-ol?
The IUPAC name of 1-(4-chloro-2-fluorophenyl)-3-(1,1-dioxothiolan-3-yl)propan-2-ol (CID 105132947) is 1-(4-chloro-2-fluorophenyl)-3-(1,1-dioxothiolan-3-yl)propan-2-ol.
What is the SMILES notation for 1-(4-chloro-2-fluorophenyl)-3-(1,1-dioxothiolan-3-yl)propan-2-ol?
The canonical SMILES for 1-(4-chloro-2-fluorophenyl)-3-(1,1-dioxothiolan-3-yl)propan-2-ol is O=S1(=O)CCC(CC(O)Cc2ccc(Cl)cc2F)C1.
What is the InChIKey of 1-(4-chloro-2-fluorophenyl)-3-(1,1-dioxothiolan-3-yl)propan-2-ol?
The InChIKey is NADCQHRLSGOHSL-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16ClFO3S/c14-11-2-1-10(13(15)7-11)6-12(16)5-9-3-4-19(17,18)8-9/h1-2,7,9,12,16H,3-6,8H2.
What are the key properties of 1-(4-chloro-2-fluorophenyl)-3-(1,1-dioxothiolan-3-yl)propan-2-ol?
1-(4-chloro-2-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-2-fluorophenyl)-3-(1,1-dioxothiolan-3-yl)propan-2-ol is sourced from PubChem (CID 105132947), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).