2-[(2-chloro-4-fluorophenyl)methyl]-2-(1,1-dioxothiolan-3-yl)propane-1,3-diol

C14H18ClFO4S — CID 79443734

IUPAC2-[(2-chloro-4-fluorophenyl)methyl]-2-(1,1-dioxothiolan-3-yl)propane-1,3-diol
SMILESO=S1(=O)CCC(C(CO)(CO)Cc2ccc(F)cc2Cl)C1
InChIInChI=1S/C14H18ClFO4S/c15-13-5-12(16)2-1-10(13)6-14(8-17,9-18)11-3-4-21(19,20)7-11/h1-2,5,11,17-18H,3-4,6-9H2
InChIKeyJEUBKMKSVLPBTD-UHFFFAOYSA-N
MW336.81 g/mol
LogP1.43
Rot. Bonds5

About 2-[(2-chloro-4-fluorophenyl)methyl]-2-(1,1-dioxothiolan-3-yl)propane-1,3-diol

2-[(2-chloro-4-fluorophenyl)methyl]-2-(1,1-dioxothiolan-3-yl)propane-1,3-diol (PubChem CID 79443734) has the molecular formula C14H18ClFO4S and a molecular weight of 336.81 g/mol. Its IUPAC name is 2-[(2-chloro-4-fluorophenyl)methyl]-2-(1,1-dioxothiolan-3-yl)propane-1,3-diol.

Molecular Properties

Compound Name2-[(2-chloro-4-fluorophenyl)methyl]-2-(1,1-dioxothiolan-3-yl)propane-1,3-diol
PubChem CID79443734
Molecular FormulaC14H18ClFO4S
Molecular Weight336.81 g/mol
Exact Mass336.06
IUPAC Name2-[(2-chloro-4-fluorophenyl)methyl]-2-(1,1-dioxothiolan-3-yl)propane-1,3-diol
SMILESO=S1(=O)CCC(C(CO)(CO)Cc2ccc(F)cc2Cl)C1
InChIInChI=1S/C14H18ClFO4S/c15-13-5-12(16)2-1-10(13)6-14(8-17,9-18)11-3-4-21(19,20)7-11/h1-2,5,11,17-18H,3-4,6-9H2
InChIKeyJEUBKMKSVLPBTD-UHFFFAOYSA-N
XLogP1.43
TPSA74.60 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.81
LogP ≤ 51.43
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[(2-chloro-4-fluorophenyl)methyl]-2-(1,1-dioxothiolan-3-yl)propane-1,3-diol?
The IUPAC name of 2-[(2-chloro-4-fluorophenyl)methyl]-2-(1,1-dioxothiolan-3-yl)propane-1,3-diol (CID 79443734) is 2-[(2-chloro-4-fluorophenyl)methyl]-2-(1,1-dioxothiolan-3-yl)propane-1,3-diol.
What is the SMILES notation for 2-[(2-chloro-4-fluorophenyl)methyl]-2-(1,1-dioxothiolan-3-yl)propane-1,3-diol?
The canonical SMILES for 2-[(2-chloro-4-fluorophenyl)methyl]-2-(1,1-dioxothiolan-3-yl)propane-1,3-diol is O=S1(=O)CCC(C(CO)(CO)Cc2ccc(F)cc2Cl)C1.
What is the InChIKey of 2-[(2-chloro-4-fluorophenyl)methyl]-2-(1,1-dioxothiolan-3-yl)propane-1,3-diol?
The InChIKey is JEUBKMKSVLPBTD-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18ClFO4S/c15-13-5-12(16)2-1-10(13)6-14(8-17,9-18)11-3-4-21(19,20)7-11/h1-2,5,11,17-18H,3-4,6-9H2.
What are the key properties of 2-[(2-chloro-4-fluorophenyl)methyl]-2-(1,1-dioxothiolan-3-yl)propane-1,3-diol?
2-[(2-chloro-4-fluorophenyl)methyl]-2-(1,1-dioxothiolan-3-yl)propane-1,3-diol has a molecular weight of 336.81 g/mol, XLogP of 1.43, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2-chloro-4-fluorophenyl)methyl]-2-(1,1-dioxothiolan-3-yl)propane-1,3-diol is sourced from PubChem (CID 79443734), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).