2-chloro-5-(2-fluoroethylsulfonyl)benzoic acid

C9H8ClFO4S — CID 80695090

IUPAC2-chloro-5-(2-fluoroethylsulfonyl)benzoic acid
SMILESO=C(O)c1cc(S(=O)(=O)CCF)ccc1Cl
InChIInChI=1S/C9H8ClFO4S/c10-8-2-1-6(5-7(8)9(12)13)16(14,15)4-3-11/h1-2,5H,3-4H2,(H,12,13)
InChIKeyUKQQOTDPHNCBIC-UHFFFAOYSA-N
MW266.68 g/mol
LogP1.78
Rot. Bonds4

About 2-chloro-5-(2-fluoroethylsulfonyl)benzoic acid

2-chloro-5-(2-fluoroethylsulfonyl)benzoic acid (PubChem CID 80695090) has the molecular formula C9H8ClFO4S and a molecular weight of 266.68 g/mol. Its IUPAC name is 2-chloro-5-(2-fluoroethylsulfonyl)benzoic acid.

Molecular Properties

Compound Name2-chloro-5-(2-fluoroethylsulfonyl)benzoic acid
PubChem CID80695090
Molecular FormulaC9H8ClFO4S
Molecular Weight266.68 g/mol
Exact Mass265.98
IUPAC Name2-chloro-5-(2-fluoroethylsulfonyl)benzoic acid
SMILESO=C(O)c1cc(S(=O)(=O)CCF)ccc1Cl
InChIInChI=1S/C9H8ClFO4S/c10-8-2-1-6(5-7(8)9(12)13)16(14,15)4-3-11/h1-2,5H,3-4H2,(H,12,13)
InChIKeyUKQQOTDPHNCBIC-UHFFFAOYSA-N
XLogP1.78
TPSA71.44 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500266.68
LogP ≤ 51.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

5-(2-fluoroethylsulfonyl)-2-methylbenzoic acid
CID 80694446
2-chloro-5-(2-methoxyethylsulfonyl)benzoic acid
CID 43141002
2-chloro-4-(3-fluoropropylsulfonyl)benzoic acid
CID 107090569
5-[(4-bromophenyl)methylsulfonyl]-2-chlorobenzoic acid
CID 43323805
sodium;2-chloro-5-sulfamoylbenzoic acid;hydride
CID 174663116
2-chloro-4-pent-3-ynylsulfonylbenzoic acid
CID 107090518
2-chloro-5-[2-[ethyl(methyl)amino]-2-oxoethyl]sulfonylbenzoic acid
CID 43309828
2-chloro-5-(dimethylsulfamoyl)benzoic acid
CID 2324784
5-[(3-bromophenyl)methylsulfonyl]-2-chlorobenzoic acid
CID 43323819
2-chloro-5-(cyanosulfamoyl)benzoic acid
CID 79193576
5-chloro-2-fluoro-3-(2-fluoroethylsulfonyl)benzoic acid
CID 80694120
2-chloro-4-(3,3-dimethylbutylsulfonyl)benzoic acid
CID 107090395

Frequently Asked Questions

What is the IUPAC name of 2-chloro-5-(2-fluoroethylsulfonyl)benzoic acid?
The IUPAC name of 2-chloro-5-(2-fluoroethylsulfonyl)benzoic acid (CID 80695090) is 2-chloro-5-(2-fluoroethylsulfonyl)benzoic acid.
What is the SMILES notation for 2-chloro-5-(2-fluoroethylsulfonyl)benzoic acid?
The canonical SMILES for 2-chloro-5-(2-fluoroethylsulfonyl)benzoic acid is O=C(O)c1cc(S(=O)(=O)CCF)ccc1Cl.
What is the InChIKey of 2-chloro-5-(2-fluoroethylsulfonyl)benzoic acid?
The InChIKey is UKQQOTDPHNCBIC-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H8ClFO4S/c10-8-2-1-6(5-7(8)9(12)13)16(14,15)4-3-11/h1-2,5H,3-4H2,(H,12,13).
What are the key properties of 2-chloro-5-(2-fluoroethylsulfonyl)benzoic acid?
2-chloro-5-(2-fluoroethylsulfonyl)benzoic acid has a molecular weight of 266.68 g/mol, XLogP of 1.78, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-5-(2-fluoroethylsulfonyl)benzoic acid is sourced from PubChem (CID 80695090), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).