5-[(4-chloro-2-fluorophenyl)methylsulfonyl]pentanoic acid

C12H14ClFO4S — CID 117098093

IUPAC5-[(4-chloro-2-fluorophenyl)methylsulfonyl]pentanoic acid
SMILESO=C(O)CCCCS(=O)(=O)Cc1ccc(Cl)cc1F
InChIInChI=1S/C12H14ClFO4S/c13-10-5-4-9(11(14)7-10)8-19(17,18)6-2-1-3-12(15)16/h4-5,7H,1-3,6,8H2,(H,15,16)
InChIKeyUYASRHVXSYUWOR-UHFFFAOYSA-N
MW308.76 g/mol
LogP2.65
Rot. Bonds7

About 5-[(4-chloro-2-fluorophenyl)methylsulfonyl]pentanoic acid

5-[(4-chloro-2-fluorophenyl)methylsulfonyl]pentanoic acid (PubChem CID 117098093) has the molecular formula C12H14ClFO4S and a molecular weight of 308.76 g/mol. Its IUPAC name is 5-[(4-chloro-2-fluorophenyl)methylsulfonyl]pentanoic acid.

Molecular Properties

Compound Name5-[(4-chloro-2-fluorophenyl)methylsulfonyl]pentanoic acid
PubChem CID117098093
Molecular FormulaC12H14ClFO4S
Molecular Weight308.76 g/mol
Exact Mass308.03
IUPAC Name5-[(4-chloro-2-fluorophenyl)methylsulfonyl]pentanoic acid
SMILESO=C(O)CCCCS(=O)(=O)Cc1ccc(Cl)cc1F
InChIInChI=1S/C12H14ClFO4S/c13-10-5-4-9(11(14)7-10)8-19(17,18)6-2-1-3-12(15)16/h4-5,7H,1-3,6,8H2,(H,15,16)
InChIKeyUYASRHVXSYUWOR-UHFFFAOYSA-N
XLogP2.65
TPSA71.44 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.76
LogP ≤ 52.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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-[(4-chloro-2-fluorophenyl)methylsulfonyl]pentanoic acid?
The IUPAC name of 5-[(4-chloro-2-fluorophenyl)methylsulfonyl]pentanoic acid (CID 117098093) is 5-[(4-chloro-2-fluorophenyl)methylsulfonyl]pentanoic acid.
What is the SMILES notation for 5-[(4-chloro-2-fluorophenyl)methylsulfonyl]pentanoic acid?
The canonical SMILES for 5-[(4-chloro-2-fluorophenyl)methylsulfonyl]pentanoic acid is O=C(O)CCCCS(=O)(=O)Cc1ccc(Cl)cc1F.
What is the InChIKey of 5-[(4-chloro-2-fluorophenyl)methylsulfonyl]pentanoic acid?
The InChIKey is UYASRHVXSYUWOR-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14ClFO4S/c13-10-5-4-9(11(14)7-10)8-19(17,18)6-2-1-3-12(15)16/h4-5,7H,1-3,6,8H2,(H,15,16).
What are the key properties of 5-[(4-chloro-2-fluorophenyl)methylsulfonyl]pentanoic acid?
5-[(4-chloro-2-fluorophenyl)methylsulfonyl]pentanoic acid has a molecular weight of 308.76 g/mol, XLogP of 2.65, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(4-chloro-2-fluorophenyl)methylsulfonyl]pentanoic acid is sourced from PubChem (CID 117098093), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).