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

C14H18ClFO4S — CID 102863916

IUPAC2-[(3-chloro-2-fluorophenyl)methyl]-2-(1,1-dioxothiolan-3-yl)propane-1,3-diol
SMILESO=S1(=O)CCC(C(CO)(CO)Cc2cccc(Cl)c2F)C1
InChIInChI=1S/C14H18ClFO4S/c15-12-3-1-2-10(13(12)16)6-14(8-17,9-18)11-4-5-21(19,20)7-11/h1-3,11,17-18H,4-9H2
InChIKeyQUMNPRQAXFNFGX-UHFFFAOYSA-N
MW336.81 g/mol
LogP1.43
Rot. Bonds5

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

2-[(3-chloro-2-fluorophenyl)methyl]-2-(1,1-dioxothiolan-3-yl)propane-1,3-diol (PubChem CID 102863916) has the molecular formula C14H18ClFO4S and a molecular weight of 336.81 g/mol. Its IUPAC name is 2-[(3-chloro-2-fluorophenyl)methyl]-2-(1,1-dioxothiolan-3-yl)propane-1,3-diol.

Molecular Properties

Compound Name2-[(3-chloro-2-fluorophenyl)methyl]-2-(1,1-dioxothiolan-3-yl)propane-1,3-diol
PubChem CID102863916
Molecular FormulaC14H18ClFO4S
Molecular Weight336.81 g/mol
Exact Mass336.06
IUPAC Name2-[(3-chloro-2-fluorophenyl)methyl]-2-(1,1-dioxothiolan-3-yl)propane-1,3-diol
SMILESO=S1(=O)CCC(C(CO)(CO)Cc2cccc(Cl)c2F)C1
InChIInChI=1S/C14H18ClFO4S/c15-12-3-1-2-10(13(12)16)6-14(8-17,9-18)11-4-5-21(19,20)7-11/h1-3,11,17-18H,4-9H2
InChIKeyQUMNPRQAXFNFGX-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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Related Compounds

2-[(2-chloro-4-fluorophenyl)methyl]-2-(1,1-dioxothiolan-3-yl)propane-1,3-diol
CID 79443734
3-[1,3-dichloro-2-[(2-chloro-3-fluorophenyl)methyl]propan-2-yl]thiolane 1,1-dioxide
CID 115984641
3-[1-bromo-2-(bromomethyl)-3-(2-chlorophenyl)propan-2-yl]thiolane 1,1-dioxide
CID 79453868
3-[1-bromo-2-(bromomethyl)-3-(2,6-dichlorophenyl)propan-2-yl]thiolane 1,1-dioxide
CID 79445325
2-[(3,5-difluorophenyl)methyl]-2-(1,1-dioxothiolan-3-yl)propane-1,3-diol
CID 105411056
3-[1-chloro-2-(chloromethyl)-3-(2,5-difluorophenyl)propan-2-yl]thiolane 1,1-dioxide
CID 79446030
1-amino-3-(3-chloro-2-fluorophenyl)-2-cyclopropylpropan-2-ol
CID 102857003
2-(aminomethyl)-2-cyclopropyl-3-(2,3-dichlorophenyl)propan-1-ol
CID 107309951
3-[1-chloro-2-(chloromethyl)-3-(2-chloro-4-methylphenyl)propan-2-yl]thiolane 1,1-dioxide
CID 106870767
3-[1-(4-bromo-2-fluorophenyl)-3-chloro-2-(chloromethyl)propan-2-yl]thiolane 1,1-dioxide
CID 79446033
3-[1-bromo-2-(bromomethyl)-3-(3-fluorophenyl)propan-2-yl]thiolane 1,1-dioxide
CID 79453189
2-[(3-chloro-2-fluorophenyl)methyl]-2-ethylpropane-1,3-diol
CID 102863931

Frequently Asked Questions

What is the IUPAC name of 2-[(3-chloro-2-fluorophenyl)methyl]-2-(1,1-dioxothiolan-3-yl)propane-1,3-diol?
The IUPAC name of 2-[(3-chloro-2-fluorophenyl)methyl]-2-(1,1-dioxothiolan-3-yl)propane-1,3-diol (CID 102863916) is 2-[(3-chloro-2-fluorophenyl)methyl]-2-(1,1-dioxothiolan-3-yl)propane-1,3-diol.
What is the SMILES notation for 2-[(3-chloro-2-fluorophenyl)methyl]-2-(1,1-dioxothiolan-3-yl)propane-1,3-diol?
The canonical SMILES for 2-[(3-chloro-2-fluorophenyl)methyl]-2-(1,1-dioxothiolan-3-yl)propane-1,3-diol is O=S1(=O)CCC(C(CO)(CO)Cc2cccc(Cl)c2F)C1.
What is the InChIKey of 2-[(3-chloro-2-fluorophenyl)methyl]-2-(1,1-dioxothiolan-3-yl)propane-1,3-diol?
The InChIKey is QUMNPRQAXFNFGX-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18ClFO4S/c15-12-3-1-2-10(13(12)16)6-14(8-17,9-18)11-4-5-21(19,20)7-11/h1-3,11,17-18H,4-9H2.
What are the key properties of 2-[(3-chloro-2-fluorophenyl)methyl]-2-(1,1-dioxothiolan-3-yl)propane-1,3-diol?
2-[(3-chloro-2-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-[(3-chloro-2-fluorophenyl)methyl]-2-(1,1-dioxothiolan-3-yl)propane-1,3-diol is sourced from PubChem (CID 102863916), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).