3-[(3-chloro-2-fluorophenyl)methyl]-1,1-dioxothiolane-3-carboxylic acid

C12H12ClFO4S — CID 102863505

IUPAC3-[(3-chloro-2-fluorophenyl)methyl]-1,1-dioxothiolane-3-carboxylic acid
SMILESO=C(O)C1(Cc2cccc(Cl)c2F)CCS(=O)(=O)C1
InChIInChI=1S/C12H12ClFO4S/c13-9-3-1-2-8(10(9)14)6-12(11(15)16)4-5-19(17,18)7-12/h1-3H,4-7H2,(H,15,16)
InChIKeyLKFQKAJZMBHPDK-UHFFFAOYSA-N
MW306.74 g/mol
LogP1.91
Rot. Bonds3

About 3-[(3-chloro-2-fluorophenyl)methyl]-1,1-dioxothiolane-3-carboxylic acid

3-[(3-chloro-2-fluorophenyl)methyl]-1,1-dioxothiolane-3-carboxylic acid (PubChem CID 102863505) has the molecular formula C12H12ClFO4S and a molecular weight of 306.74 g/mol. Its IUPAC name is 3-[(3-chloro-2-fluorophenyl)methyl]-1,1-dioxothiolane-3-carboxylic acid.

Molecular Properties

Compound Name3-[(3-chloro-2-fluorophenyl)methyl]-1,1-dioxothiolane-3-carboxylic acid
PubChem CID102863505
Molecular FormulaC12H12ClFO4S
Molecular Weight306.74 g/mol
Exact Mass306.01
IUPAC Name3-[(3-chloro-2-fluorophenyl)methyl]-1,1-dioxothiolane-3-carboxylic acid
SMILESO=C(O)C1(Cc2cccc(Cl)c2F)CCS(=O)(=O)C1
InChIInChI=1S/C12H12ClFO4S/c13-9-3-1-2-8(10(9)14)6-12(11(15)16)4-5-19(17,18)7-12/h1-3H,4-7H2,(H,15,16)
InChIKeyLKFQKAJZMBHPDK-UHFFFAOYSA-N
XLogP1.91
TPSA71.44 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.74
LogP ≤ 51.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

3-[(3,4-dichlorophenyl)methyl]-1,1-dioxothiolane-3-carboxylic acid
CID 78991855
3-[(3,5-difluorophenyl)methyl]-1,1-dioxothiolane-3-carboxylic acid
CID 105410664
[1-[(3-chloro-2-fluorophenyl)methyl]cyclopentyl]methanol
CID 102863615
1,1-dioxo-3-(quinolin-4-ylmethyl)thiolane-3-carboxylic acid
CID 115337922
[1-[(3-chloro-2-fluorophenyl)methyl]cyclohexyl]methanol
CID 102863614
1-[(3-chloro-2-fluorophenyl)methyl]cyclopropan-1-ol
CID 117289578
1,1-dioxo-3-(thiophen-2-ylmethyl)thiolane-3-carboxylic acid
CID 78991895
8-[(3-chloro-2-fluorophenyl)methyl]spiro[4.5]decan-8-ol
CID 102857061
4-[(3-chloro-2-fluorophenyl)methyl]-4-hydroxycyclohexan-1-one
CID 102856928
2-(3-chloro-2-fluorophenyl)-1-(1-hydroxycyclopentyl)ethanone
CID 103447949
1-[1-(aminomethyl)cyclopentyl]-2-(3-chloro-2-fluorophenyl)ethanone
CID 102865265
1-[[1-(bromomethyl)cyclohexyl]methyl]-3-chloro-2-fluorobenzene
CID 102863764

Frequently Asked Questions

What is the IUPAC name of 3-[(3-chloro-2-fluorophenyl)methyl]-1,1-dioxothiolane-3-carboxylic acid?
The IUPAC name of 3-[(3-chloro-2-fluorophenyl)methyl]-1,1-dioxothiolane-3-carboxylic acid (CID 102863505) is 3-[(3-chloro-2-fluorophenyl)methyl]-1,1-dioxothiolane-3-carboxylic acid.
What is the SMILES notation for 3-[(3-chloro-2-fluorophenyl)methyl]-1,1-dioxothiolane-3-carboxylic acid?
The canonical SMILES for 3-[(3-chloro-2-fluorophenyl)methyl]-1,1-dioxothiolane-3-carboxylic acid is O=C(O)C1(Cc2cccc(Cl)c2F)CCS(=O)(=O)C1.
What is the InChIKey of 3-[(3-chloro-2-fluorophenyl)methyl]-1,1-dioxothiolane-3-carboxylic acid?
The InChIKey is LKFQKAJZMBHPDK-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12ClFO4S/c13-9-3-1-2-8(10(9)14)6-12(11(15)16)4-5-19(17,18)7-12/h1-3H,4-7H2,(H,15,16).
What are the key properties of 3-[(3-chloro-2-fluorophenyl)methyl]-1,1-dioxothiolane-3-carboxylic acid?
3-[(3-chloro-2-fluorophenyl)methyl]-1,1-dioxothiolane-3-carboxylic acid has a molecular weight of 306.74 g/mol, XLogP of 1.91, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(3-chloro-2-fluorophenyl)methyl]-1,1-dioxothiolane-3-carboxylic acid is sourced from PubChem (CID 102863505), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).