2-chloro-5-(cyclopropylmethylsulfonyl)-3-fluorobenzoic acid

C11H10ClFO4S — CID 81461957

IUPAC2-chloro-5-(cyclopropylmethylsulfonyl)-3-fluorobenzoic acid
SMILESO=C(O)c1cc(S(=O)(=O)CC2CC2)cc(F)c1Cl
InChIInChI=1S/C11H10ClFO4S/c12-10-8(11(14)15)3-7(4-9(10)13)18(16,17)5-6-1-2-6/h3-4,6H,1-2,5H2,(H,14,15)
InChIKeyICQAGUIYRVQDQC-UHFFFAOYSA-N
MW292.72 g/mol
LogP2.36
Rot. Bonds4

About 2-chloro-5-(cyclopropylmethylsulfonyl)-3-fluorobenzoic acid

2-chloro-5-(cyclopropylmethylsulfonyl)-3-fluorobenzoic acid (PubChem CID 81461957) has the molecular formula C11H10ClFO4S and a molecular weight of 292.72 g/mol. Its IUPAC name is 2-chloro-5-(cyclopropylmethylsulfonyl)-3-fluorobenzoic acid.

Molecular Properties

Compound Name2-chloro-5-(cyclopropylmethylsulfonyl)-3-fluorobenzoic acid
PubChem CID81461957
Molecular FormulaC11H10ClFO4S
Molecular Weight292.72 g/mol
Exact Mass292.00
IUPAC Name2-chloro-5-(cyclopropylmethylsulfonyl)-3-fluorobenzoic acid
SMILESO=C(O)c1cc(S(=O)(=O)CC2CC2)cc(F)c1Cl
InChIInChI=1S/C11H10ClFO4S/c12-10-8(11(14)15)3-7(4-9(10)13)18(16,17)5-6-1-2-6/h3-4,6H,1-2,5H2,(H,14,15)
InChIKeyICQAGUIYRVQDQC-UHFFFAOYSA-N
XLogP2.36
TPSA71.44 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.72
LogP ≤ 52.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

2-chloro-3-fluoro-5-[(5-methyloxolan-2-yl)methylsulfonyl]benzoic acid
CID 103135517
2-chloro-3-fluoro-5-(oxan-2-ylmethylsulfonyl)benzoic acid
CID 81451931
2-chloro-3-fluoro-5-prop-2-ynylsulfonylbenzoic acid
CID 81461418
5-(3-amino-3-oxopropyl)sulfonyl-2-chloro-3-fluorobenzoic acid
CID 81461333
2-chloro-3-fluoro-5-(2-methylsulfonylethylsulfonyl)benzoic acid
CID 81461959
2-chloro-5-(1-cyclopropylpropan-2-ylsulfamoyl)-3-fluorobenzoic acid
CID 81451923
5-butylsulfonyl-2-chloro-3-fluorobenzoic acid
CID 81461497
2-chloro-3-fluoro-5-(2-methoxyethylsulfonyl)benzoic acid
CID 81460955
2-chloro-3-fluoro-5-(4-methylcyclohexyl)sulfonylbenzoic acid
CID 81451741
2-chloro-3-fluoro-5-(2-methylbutylsulfonyl)benzoic acid
CID 81461807
2-chloro-3-fluoro-5-(thiophen-2-ylmethylsulfonyl)benzoic acid
CID 81461883
2-chloro-3-fluoro-5-[2-(2-hydroxyethoxy)ethylsulfonyl]benzoic acid
CID 81461579

Frequently Asked Questions

What is the IUPAC name of 2-chloro-5-(cyclopropylmethylsulfonyl)-3-fluorobenzoic acid?
The IUPAC name of 2-chloro-5-(cyclopropylmethylsulfonyl)-3-fluorobenzoic acid (CID 81461957) is 2-chloro-5-(cyclopropylmethylsulfonyl)-3-fluorobenzoic acid.
What is the SMILES notation for 2-chloro-5-(cyclopropylmethylsulfonyl)-3-fluorobenzoic acid?
The canonical SMILES for 2-chloro-5-(cyclopropylmethylsulfonyl)-3-fluorobenzoic acid is O=C(O)c1cc(S(=O)(=O)CC2CC2)cc(F)c1Cl.
What is the InChIKey of 2-chloro-5-(cyclopropylmethylsulfonyl)-3-fluorobenzoic acid?
The InChIKey is ICQAGUIYRVQDQC-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H10ClFO4S/c12-10-8(11(14)15)3-7(4-9(10)13)18(16,17)5-6-1-2-6/h3-4,6H,1-2,5H2,(H,14,15).
What are the key properties of 2-chloro-5-(cyclopropylmethylsulfonyl)-3-fluorobenzoic acid?
2-chloro-5-(cyclopropylmethylsulfonyl)-3-fluorobenzoic acid has a molecular weight of 292.72 g/mol, XLogP of 2.36, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-5-(cyclopropylmethylsulfonyl)-3-fluorobenzoic acid is sourced from PubChem (CID 81461957), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).