3-chloro-4,5-bis(chloromethyl)thiophene-2-carboxylic acid

C7H5Cl3O2S — CID 18376936

IUPAC3-chloro-4,5-bis(chloromethyl)thiophene-2-carboxylic acid
SMILESO=C(O)c1sc(CCl)c(CCl)c1Cl
InChIInChI=1S/C7H5Cl3O2S/c8-1-3-4(2-9)13-6(5(3)10)7(11)12/h1-2H2,(H,11,12)
InChIKeyRXULFDCISSGUDW-UHFFFAOYSA-N
MW259.54 g/mol
LogP3.58
Rot. Bonds3

About 3-chloro-4,5-bis(chloromethyl)thiophene-2-carboxylic acid

3-chloro-4,5-bis(chloromethyl)thiophene-2-carboxylic acid (PubChem CID 18376936) has the molecular formula C7H5Cl3O2S and a molecular weight of 259.54 g/mol. Its IUPAC name is 3-chloro-4,5-bis(chloromethyl)thiophene-2-carboxylic acid.

Molecular Properties

Compound Name3-chloro-4,5-bis(chloromethyl)thiophene-2-carboxylic acid
PubChem CID18376936
Molecular FormulaC7H5Cl3O2S
Molecular Weight259.54 g/mol
Exact Mass257.91
IUPAC Name3-chloro-4,5-bis(chloromethyl)thiophene-2-carboxylic acid
SMILESO=C(O)c1sc(CCl)c(CCl)c1Cl
InChIInChI=1S/C7H5Cl3O2S/c8-1-3-4(2-9)13-6(5(3)10)7(11)12/h1-2H2,(H,11,12)
InChIKeyRXULFDCISSGUDW-UHFFFAOYSA-N
XLogP3.58
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500259.54
LogP ≤ 53.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-chloro-4,5-bis(chloromethyl)thiophene-2-carboxylic acid?
The IUPAC name of 3-chloro-4,5-bis(chloromethyl)thiophene-2-carboxylic acid (CID 18376936) is 3-chloro-4,5-bis(chloromethyl)thiophene-2-carboxylic acid.
What is the SMILES notation for 3-chloro-4,5-bis(chloromethyl)thiophene-2-carboxylic acid?
The canonical SMILES for 3-chloro-4,5-bis(chloromethyl)thiophene-2-carboxylic acid is O=C(O)c1sc(CCl)c(CCl)c1Cl.
What is the InChIKey of 3-chloro-4,5-bis(chloromethyl)thiophene-2-carboxylic acid?
The InChIKey is RXULFDCISSGUDW-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H5Cl3O2S/c8-1-3-4(2-9)13-6(5(3)10)7(11)12/h1-2H2,(H,11,12).
What are the key properties of 3-chloro-4,5-bis(chloromethyl)thiophene-2-carboxylic acid?
3-chloro-4,5-bis(chloromethyl)thiophene-2-carboxylic acid has a molecular weight of 259.54 g/mol, XLogP of 3.58, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-4,5-bis(chloromethyl)thiophene-2-carboxylic acid is sourced from PubChem (CID 18376936), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).