2-[(3,5-difluorophenyl)methyl]-2-(1,1-dioxothiolan-3-yl)propane-1,3-diol

C14H18F2O4S — CID 105411056

IUPAC2-[(3,5-difluorophenyl)methyl]-2-(1,1-dioxothiolan-3-yl)propane-1,3-diol
SMILESO=S1(=O)CCC(C(CO)(CO)Cc2cc(F)cc(F)c2)C1
InChIInChI=1S/C14H18F2O4S/c15-12-3-10(4-13(16)5-12)6-14(8-17,9-18)11-1-2-21(19,20)7-11/h3-5,11,17-18H,1-2,6-9H2
InChIKeyCDGMDXVRUDKSMH-UHFFFAOYSA-N
MW320.36 g/mol
LogP0.91
Rot. Bonds5

About 2-[(3,5-difluorophenyl)methyl]-2-(1,1-dioxothiolan-3-yl)propane-1,3-diol

2-[(3,5-difluorophenyl)methyl]-2-(1,1-dioxothiolan-3-yl)propane-1,3-diol (PubChem CID 105411056) has the molecular formula C14H18F2O4S and a molecular weight of 320.36 g/mol. Its IUPAC name is 2-[(3,5-difluorophenyl)methyl]-2-(1,1-dioxothiolan-3-yl)propane-1,3-diol.

Molecular Properties

Compound Name2-[(3,5-difluorophenyl)methyl]-2-(1,1-dioxothiolan-3-yl)propane-1,3-diol
PubChem CID105411056
Molecular FormulaC14H18F2O4S
Molecular Weight320.36 g/mol
Exact Mass320.09
IUPAC Name2-[(3,5-difluorophenyl)methyl]-2-(1,1-dioxothiolan-3-yl)propane-1,3-diol
SMILESO=S1(=O)CCC(C(CO)(CO)Cc2cc(F)cc(F)c2)C1
InChIInChI=1S/C14H18F2O4S/c15-12-3-10(4-13(16)5-12)6-14(8-17,9-18)11-1-2-21(19,20)7-11/h3-5,11,17-18H,1-2,6-9H2
InChIKeyCDGMDXVRUDKSMH-UHFFFAOYSA-N
XLogP0.91
TPSA74.60 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.36
LogP ≤ 50.91
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

2-[(2-chloro-4-fluorophenyl)methyl]-2-(1,1-dioxothiolan-3-yl)propane-1,3-diol
CID 79443734
3-[1-bromo-2-(bromomethyl)-3-(3-fluorophenyl)propan-2-yl]thiolane 1,1-dioxide
CID 79453189
2-[(3-chloro-2-fluorophenyl)methyl]-2-(1,1-dioxothiolan-3-yl)propane-1,3-diol
CID 102863916
2-(1,1-dioxothiolan-3-yl)-2-[(1-ethylpyrazol-4-yl)methyl]propane-1,3-diol
CID 79450522
2-[(5-bromothiophen-2-yl)methyl]-2-(1,1-dioxothiolan-3-yl)propane-1,3-diol
CID 79449722
3-[1,3-dibromo-2-[(3-bromo-4-fluorophenyl)methyl]propan-2-yl]thiolane 1,1-dioxide
CID 79445320
3-[1-chloro-2-(chloromethyl)-3-(2,5-difluorophenyl)propan-2-yl]thiolane 1,1-dioxide
CID 79446030
3-[1-bromo-2-(bromomethyl)-3-(4-iodophenyl)propan-2-yl]thiolane 1,1-dioxide
CID 79452676
3-[1-bromo-2-(bromomethyl)-3-(3-methylphenyl)propan-2-yl]thiolane 1,1-dioxide
CID 79453869
3-[1-chloro-2-(chloromethyl)-3-(furan-3-yl)propan-2-yl]thiolane 1,1-dioxide
CID 83183035
2-(1,1-dioxothiolan-3-yl)-2-(oxolan-2-ylmethyl)propane-1,3-diol
CID 79450081
3-[1-(4-bromo-2-fluorophenyl)-3-chloro-2-(chloromethyl)propan-2-yl]thiolane 1,1-dioxide
CID 79446033

Frequently Asked Questions

What is the IUPAC name of 2-[(3,5-difluorophenyl)methyl]-2-(1,1-dioxothiolan-3-yl)propane-1,3-diol?
The IUPAC name of 2-[(3,5-difluorophenyl)methyl]-2-(1,1-dioxothiolan-3-yl)propane-1,3-diol (CID 105411056) is 2-[(3,5-difluorophenyl)methyl]-2-(1,1-dioxothiolan-3-yl)propane-1,3-diol.
What is the SMILES notation for 2-[(3,5-difluorophenyl)methyl]-2-(1,1-dioxothiolan-3-yl)propane-1,3-diol?
The canonical SMILES for 2-[(3,5-difluorophenyl)methyl]-2-(1,1-dioxothiolan-3-yl)propane-1,3-diol is O=S1(=O)CCC(C(CO)(CO)Cc2cc(F)cc(F)c2)C1.
What is the InChIKey of 2-[(3,5-difluorophenyl)methyl]-2-(1,1-dioxothiolan-3-yl)propane-1,3-diol?
The InChIKey is CDGMDXVRUDKSMH-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18F2O4S/c15-12-3-10(4-13(16)5-12)6-14(8-17,9-18)11-1-2-21(19,20)7-11/h3-5,11,17-18H,1-2,6-9H2.
What are the key properties of 2-[(3,5-difluorophenyl)methyl]-2-(1,1-dioxothiolan-3-yl)propane-1,3-diol?
2-[(3,5-difluorophenyl)methyl]-2-(1,1-dioxothiolan-3-yl)propane-1,3-diol has a molecular weight of 320.36 g/mol, XLogP of 0.91, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3,5-difluorophenyl)methyl]-2-(1,1-dioxothiolan-3-yl)propane-1,3-diol is sourced from PubChem (CID 105411056), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).