3-[(3,4-dichlorophenyl)methyl]-1,1-dioxothiolane-3-carboxylic acid

C12H12Cl2O4S — CID 78991855

IUPAC3-[(3,4-dichlorophenyl)methyl]-1,1-dioxothiolane-3-carboxylic acid
SMILESO=C(O)C1(Cc2ccc(Cl)c(Cl)c2)CCS(=O)(=O)C1
InChIInChI=1S/C12H12Cl2O4S/c13-9-2-1-8(5-10(9)14)6-12(11(15)16)3-4-19(17,18)7-12/h1-2,5H,3-4,6-7H2,(H,15,16)
InChIKeyPASGRFCFXNTLSI-UHFFFAOYSA-N
MW323.20 g/mol
LogP2.43
Rot. Bonds3

About 3-[(3,4-dichlorophenyl)methyl]-1,1-dioxothiolane-3-carboxylic acid

3-[(3,4-dichlorophenyl)methyl]-1,1-dioxothiolane-3-carboxylic acid (PubChem CID 78991855) has the molecular formula C12H12Cl2O4S and a molecular weight of 323.20 g/mol. Its IUPAC name is 3-[(3,4-dichlorophenyl)methyl]-1,1-dioxothiolane-3-carboxylic acid.

Molecular Properties

Compound Name3-[(3,4-dichlorophenyl)methyl]-1,1-dioxothiolane-3-carboxylic acid
PubChem CID78991855
Molecular FormulaC12H12Cl2O4S
Molecular Weight323.20 g/mol
Exact Mass321.98
IUPAC Name3-[(3,4-dichlorophenyl)methyl]-1,1-dioxothiolane-3-carboxylic acid
SMILESO=C(O)C1(Cc2ccc(Cl)c(Cl)c2)CCS(=O)(=O)C1
InChIInChI=1S/C12H12Cl2O4S/c13-9-2-1-8(5-10(9)14)6-12(11(15)16)3-4-19(17,18)7-12/h1-2,5H,3-4,6-7H2,(H,15,16)
InChIKeyPASGRFCFXNTLSI-UHFFFAOYSA-N
XLogP2.43
TPSA71.44 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.20
LogP ≤ 52.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

3-[(4-iodophenyl)methyl]-1,1-dioxothiolane-3-carboxylic acid
CID 113289960
3-[(3,5-difluorophenyl)methyl]-1,1-dioxothiolane-3-carboxylic acid
CID 105410664
3-[(3,4-dichlorophenyl)methyl]oxane-3-carboxylic acid
CID 55150319
3-[(3-chloro-2-fluorophenyl)methyl]-1,1-dioxothiolane-3-carboxylic acid
CID 102863505
1-[(3,4-dichlorophenyl)methyl]-3-methylcyclohexane-1-carboxylic acid
CID 65394071
2-(3,4-dichlorophenyl)-N-[(3S)-3-methyl-1,1-dioxothiolan-3-yl]acetamide
CID 2555248
1-[(4-chloro-3-methylphenyl)methyl]cyclopropane-1-carboxylic acid
CID 165484489
1-[(4-chloro-3-fluorophenyl)methyl]cycloheptane-1-carboxylic acid
CID 107889012
1,1-dioxo-3-(thiophen-2-ylmethyl)thiolane-3-carboxylic acid
CID 78991895
1,1-dioxo-3-(quinolin-4-ylmethyl)thiolane-3-carboxylic acid
CID 115337922
3-[(2-methyl-1,2,4-triazol-3-yl)methyl]-1,1-dioxothiolane-3-carboxylic acid
CID 115337954
(2S)-2-[(3,4-dichlorophenyl)methyl]pyrrolidine-2-carboxylic acid
CID 7145473

Frequently Asked Questions

What is the IUPAC name of 3-[(3,4-dichlorophenyl)methyl]-1,1-dioxothiolane-3-carboxylic acid?
The IUPAC name of 3-[(3,4-dichlorophenyl)methyl]-1,1-dioxothiolane-3-carboxylic acid (CID 78991855) is 3-[(3,4-dichlorophenyl)methyl]-1,1-dioxothiolane-3-carboxylic acid.
What is the SMILES notation for 3-[(3,4-dichlorophenyl)methyl]-1,1-dioxothiolane-3-carboxylic acid?
The canonical SMILES for 3-[(3,4-dichlorophenyl)methyl]-1,1-dioxothiolane-3-carboxylic acid is O=C(O)C1(Cc2ccc(Cl)c(Cl)c2)CCS(=O)(=O)C1.
What is the InChIKey of 3-[(3,4-dichlorophenyl)methyl]-1,1-dioxothiolane-3-carboxylic acid?
The InChIKey is PASGRFCFXNTLSI-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12Cl2O4S/c13-9-2-1-8(5-10(9)14)6-12(11(15)16)3-4-19(17,18)7-12/h1-2,5H,3-4,6-7H2,(H,15,16).
What are the key properties of 3-[(3,4-dichlorophenyl)methyl]-1,1-dioxothiolane-3-carboxylic acid?
3-[(3,4-dichlorophenyl)methyl]-1,1-dioxothiolane-3-carboxylic acid has a molecular weight of 323.20 g/mol, XLogP of 2.43, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(3,4-dichlorophenyl)methyl]-1,1-dioxothiolane-3-carboxylic acid is sourced from PubChem (CID 78991855), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).