5-chlorosulfonyl-2-ethylbenzoic acid

C9H9ClO4S — CID 55280877

IUPAC5-chlorosulfonyl-2-ethylbenzoic acid
SMILESCCc1ccc(S(=O)(=O)Cl)cc1C(=O)O
InChIInChI=1S/C9H9ClO4S/c1-2-6-3-4-7(15(10,13)14)5-8(6)9(11)12/h3-5H,2H2,1H3,(H,11,12)
InChIKeyGEJTWXRDNUSXJY-UHFFFAOYSA-N
MW248.69 g/mol
LogP1.87
Rot. Bonds3

About 5-chlorosulfonyl-2-ethylbenzoic acid

5-chlorosulfonyl-2-ethylbenzoic acid (PubChem CID 55280877) has the molecular formula C9H9ClO4S and a molecular weight of 248.69 g/mol. Its IUPAC name is 5-chlorosulfonyl-2-ethylbenzoic acid.

Molecular Properties

Compound Name5-chlorosulfonyl-2-ethylbenzoic acid
PubChem CID55280877
Molecular FormulaC9H9ClO4S
Molecular Weight248.69 g/mol
Exact Mass247.99
IUPAC Name5-chlorosulfonyl-2-ethylbenzoic acid
SMILESCCc1ccc(S(=O)(=O)Cl)cc1C(=O)O
InChIInChI=1S/C9H9ClO4S/c1-2-6-3-4-7(15(10,13)14)5-8(6)9(11)12/h3-5H,2H2,1H3,(H,11,12)
InChIKeyGEJTWXRDNUSXJY-UHFFFAOYSA-N
XLogP1.87
TPSA71.44 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500248.69
LogP ≤ 51.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

oxetan-3-yl 5-chlorosulfonyl-2-ethylbenzoate
CID 102608614
5-[3-(dimethylamino)propylsulfonyl]-2-ethylbenzoic acid
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1-ethoxypropan-2-yl 5-chlorosulfonyl-2-ethylbenzoate
CID 103491157
4-ethylbenzene-1,3-dicarboxylic acid;methanesulfonic acid
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2-ethyl-5-(3-hydroxy-3-methylazetidin-1-yl)sulfonylbenzoic acid
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2-ethyl-5-(4,4,4-trifluorobutylsulfonyl)benzoic acid
CID 115514480
5-(but-3-enylsulfamoyl)-2-ethylbenzoic acid
CID 113465369
2-ethyl-5-(morpholin-4-ylsulfamoyl)benzoic acid
CID 83004105
2-ethyl-5-[3-(hydroxymethyl)pyrrolidin-1-yl]sulfonylbenzoic acid
CID 115965051
5-cyclohex-2-en-1-ylsulfonyl-2-ethylbenzoic acid
CID 114620236
5-chlorosulfonyl-2-(3-methylsulfonylpropoxy)benzoic acid
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2-ethyl-4-sulfamoylbenzoic acid
CID 68595259

Frequently Asked Questions

What is the IUPAC name of 5-chlorosulfonyl-2-ethylbenzoic acid?
The IUPAC name of 5-chlorosulfonyl-2-ethylbenzoic acid (CID 55280877) is 5-chlorosulfonyl-2-ethylbenzoic acid.
What is the SMILES notation for 5-chlorosulfonyl-2-ethylbenzoic acid?
The canonical SMILES for 5-chlorosulfonyl-2-ethylbenzoic acid is CCc1ccc(S(=O)(=O)Cl)cc1C(=O)O.
What is the InChIKey of 5-chlorosulfonyl-2-ethylbenzoic acid?
The InChIKey is GEJTWXRDNUSXJY-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H9ClO4S/c1-2-6-3-4-7(15(10,13)14)5-8(6)9(11)12/h3-5H,2H2,1H3,(H,11,12).
What are the key properties of 5-chlorosulfonyl-2-ethylbenzoic acid?
5-chlorosulfonyl-2-ethylbenzoic acid has a molecular weight of 248.69 g/mol, XLogP of 1.87, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chlorosulfonyl-2-ethylbenzoic acid is sourced from PubChem (CID 55280877), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).