5-(2-chloro-4-fluorophenyl)-4-[4-(3-methylsulfonylpropoxy)phenyl]thiophene-2-carboxylic acid

C21H18ClFO5S2 — CID 67299299

IUPAC5-(2-chloro-4-fluorophenyl)-4-[4-(3-methylsulfonylpropoxy)phenyl]thiophene-2-carboxylic acid
SMILESCS(=O)(=O)CCCOc1ccc(-c2cc(C(=O)O)sc2-c2ccc(F)cc2Cl)cc1
InChIInChI=1S/C21H18ClFO5S2/c1-30(26,27)10-2-9-28-15-6-3-13(4-7-15)17-12-19(21(24)25)29-20(17)16-8-5-14(23)11-18(16)22/h3-8,11-12H,2,9-10H2,1H3,(H,24,25)
InChIKeyVZLIWAYJBNBHOR-UHFFFAOYSA-N
MW468.96 g/mol
LogP5.39
Rot. Bonds8

About 5-(2-chloro-4-fluorophenyl)-4-[4-(3-methylsulfonylpropoxy)phenyl]thiophene-2-carboxylic acid

5-(2-chloro-4-fluorophenyl)-4-[4-(3-methylsulfonylpropoxy)phenyl]thiophene-2-carboxylic acid (PubChem CID 67299299) has the molecular formula C21H18ClFO5S2 and a molecular weight of 468.96 g/mol. Its IUPAC name is 5-(2-chloro-4-fluorophenyl)-4-[4-(3-methylsulfonylpropoxy)phenyl]thiophene-2-carboxylic acid.

Molecular Properties

Compound Name5-(2-chloro-4-fluorophenyl)-4-[4-(3-methylsulfonylpropoxy)phenyl]thiophene-2-carboxylic acid
PubChem CID67299299
Molecular FormulaC21H18ClFO5S2
Molecular Weight468.96 g/mol
Exact Mass468.03
IUPAC Name5-(2-chloro-4-fluorophenyl)-4-[4-(3-methylsulfonylpropoxy)phenyl]thiophene-2-carboxylic acid
SMILESCS(=O)(=O)CCCOc1ccc(-c2cc(C(=O)O)sc2-c2ccc(F)cc2Cl)cc1
InChIInChI=1S/C21H18ClFO5S2/c1-30(26,27)10-2-9-28-15-6-3-13(4-7-15)17-12-19(21(24)25)29-20(17)16-8-5-14(23)11-18(16)22/h3-8,11-12H,2,9-10H2,1H3,(H,24,25)
InChIKeyVZLIWAYJBNBHOR-UHFFFAOYSA-N
XLogP5.39
TPSA80.67 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500468.96
LogP ≤ 55.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5-(2-chloro-4-fluorophenyl)-4-[4-(3-methylsulfonylpropoxy)phenyl]thiophene-2-carboxylic acid?
The IUPAC name of 5-(2-chloro-4-fluorophenyl)-4-[4-(3-methylsulfonylpropoxy)phenyl]thiophene-2-carboxylic acid (CID 67299299) is 5-(2-chloro-4-fluorophenyl)-4-[4-(3-methylsulfonylpropoxy)phenyl]thiophene-2-carboxylic acid.
What is the SMILES notation for 5-(2-chloro-4-fluorophenyl)-4-[4-(3-methylsulfonylpropoxy)phenyl]thiophene-2-carboxylic acid?
The canonical SMILES for 5-(2-chloro-4-fluorophenyl)-4-[4-(3-methylsulfonylpropoxy)phenyl]thiophene-2-carboxylic acid is CS(=O)(=O)CCCOc1ccc(-c2cc(C(=O)O)sc2-c2ccc(F)cc2Cl)cc1.
What is the InChIKey of 5-(2-chloro-4-fluorophenyl)-4-[4-(3-methylsulfonylpropoxy)phenyl]thiophene-2-carboxylic acid?
The InChIKey is VZLIWAYJBNBHOR-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H18ClFO5S2/c1-30(26,27)10-2-9-28-15-6-3-13(4-7-15)17-12-19(21(24)25)29-20(17)16-8-5-14(23)11-18(16)22/h3-8,11-12H,2,9-10H2,1H3,(H,24,25).
What are the key properties of 5-(2-chloro-4-fluorophenyl)-4-[4-(3-methylsulfonylpropoxy)phenyl]thiophene-2-carboxylic acid?
5-(2-chloro-4-fluorophenyl)-4-[4-(3-methylsulfonylpropoxy)phenyl]thiophene-2-carboxylic acid has a molecular weight of 468.96 g/mol, XLogP of 5.39, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(2-chloro-4-fluorophenyl)-4-[4-(3-methylsulfonylpropoxy)phenyl]thiophene-2-carboxylic acid is sourced from PubChem (CID 67299299), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).