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

C12H13IO4S — CID 113289960

IUPAC3-[(4-iodophenyl)methyl]-1,1-dioxothiolane-3-carboxylic acid
SMILESO=C(O)C1(Cc2ccc(I)cc2)CCS(=O)(=O)C1
InChIInChI=1S/C12H13IO4S/c13-10-3-1-9(2-4-10)7-12(11(14)15)5-6-18(16,17)8-12/h1-4H,5-8H2,(H,14,15)
InChIKeyWQRVMZIHGNACAP-UHFFFAOYSA-N
MW380.20 g/mol
LogP1.72
Rot. Bonds3

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

3-[(4-iodophenyl)methyl]-1,1-dioxothiolane-3-carboxylic acid (PubChem CID 113289960) has the molecular formula C12H13IO4S and a molecular weight of 380.20 g/mol. Its IUPAC name is 3-[(4-iodophenyl)methyl]-1,1-dioxothiolane-3-carboxylic acid.

Molecular Properties

Compound Name3-[(4-iodophenyl)methyl]-1,1-dioxothiolane-3-carboxylic acid
PubChem CID113289960
Molecular FormulaC12H13IO4S
Molecular Weight380.20 g/mol
Exact Mass379.96
IUPAC Name3-[(4-iodophenyl)methyl]-1,1-dioxothiolane-3-carboxylic acid
SMILESO=C(O)C1(Cc2ccc(I)cc2)CCS(=O)(=O)C1
InChIInChI=1S/C12H13IO4S/c13-10-3-1-9(2-4-10)7-12(11(14)15)5-6-18(16,17)8-12/h1-4H,5-8H2,(H,14,15)
InChIKeyWQRVMZIHGNACAP-UHFFFAOYSA-N
XLogP1.72
TPSA71.44 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.20
LogP ≤ 51.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'iodine', 'substructure': 'N/A'}

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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
1,1-dioxo-3-(thiophen-2-ylmethyl)thiolane-3-carboxylic acid
CID 78991895
3-ethyl-1-[(4-iodophenyl)methyl]cyclopentane-1-carboxylic acid
CID 65491186
3-[(3-chloro-2-fluorophenyl)methyl]-1,1-dioxothiolane-3-carboxylic acid
CID 102863505
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
1,1-dioxo-3-(2,2,2-trifluoroethyl)thiolane-3-carboxylic acid
CID 115337894
1-benzylcyclopropane-1-carboxylic acid
CID 562561
1-[(4-ethylphenyl)methyl]cyclohexane-1-carboxylic acid
CID 62738855
3-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methyl]-1,1-dioxothiolane-3-carboxylic acid
CID 78991972
3-amino-4-[(4-hydroxyphenyl)methyl]-1,1-dioxothiane-4-carboxylic acid
CID 84816151

Frequently Asked Questions

What is the IUPAC name of 3-[(4-iodophenyl)methyl]-1,1-dioxothiolane-3-carboxylic acid?
The IUPAC name of 3-[(4-iodophenyl)methyl]-1,1-dioxothiolane-3-carboxylic acid (CID 113289960) is 3-[(4-iodophenyl)methyl]-1,1-dioxothiolane-3-carboxylic acid.
What is the SMILES notation for 3-[(4-iodophenyl)methyl]-1,1-dioxothiolane-3-carboxylic acid?
The canonical SMILES for 3-[(4-iodophenyl)methyl]-1,1-dioxothiolane-3-carboxylic acid is O=C(O)C1(Cc2ccc(I)cc2)CCS(=O)(=O)C1.
What is the InChIKey of 3-[(4-iodophenyl)methyl]-1,1-dioxothiolane-3-carboxylic acid?
The InChIKey is WQRVMZIHGNACAP-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13IO4S/c13-10-3-1-9(2-4-10)7-12(11(14)15)5-6-18(16,17)8-12/h1-4H,5-8H2,(H,14,15).
What are the key properties of 3-[(4-iodophenyl)methyl]-1,1-dioxothiolane-3-carboxylic acid?
3-[(4-iodophenyl)methyl]-1,1-dioxothiolane-3-carboxylic acid has a molecular weight of 380.20 g/mol, XLogP of 1.72, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(4-iodophenyl)methyl]-1,1-dioxothiolane-3-carboxylic acid is sourced from PubChem (CID 113289960), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).