5-chloro-2-methoxy-3-(2-methylsulfonylethylsulfonyl)benzoic acid

C11H13ClO7S2 — CID 60916346

IUPAC5-chloro-2-methoxy-3-(2-methylsulfonylethylsulfonyl)benzoic acid
SMILESCOc1c(C(=O)O)cc(Cl)cc1S(=O)(=O)CCS(C)(=O)=O
InChIInChI=1S/C11H13ClO7S2/c1-19-10-8(11(13)14)5-7(12)6-9(10)21(17,18)4-3-20(2,15)16/h5-6H,3-4H2,1-2H3,(H,13,14)
InChIKeyKDTXAEIPAFIMIC-UHFFFAOYSA-N
MW356.81 g/mol
LogP0.87
Rot. Bonds6

About 5-chloro-2-methoxy-3-(2-methylsulfonylethylsulfonyl)benzoic acid

5-chloro-2-methoxy-3-(2-methylsulfonylethylsulfonyl)benzoic acid (PubChem CID 60916346) has the molecular formula C11H13ClO7S2 and a molecular weight of 356.81 g/mol. Its IUPAC name is 5-chloro-2-methoxy-3-(2-methylsulfonylethylsulfonyl)benzoic acid.

Molecular Properties

Compound Name5-chloro-2-methoxy-3-(2-methylsulfonylethylsulfonyl)benzoic acid
PubChem CID60916346
Molecular FormulaC11H13ClO7S2
Molecular Weight356.81 g/mol
Exact Mass355.98
IUPAC Name5-chloro-2-methoxy-3-(2-methylsulfonylethylsulfonyl)benzoic acid
SMILESCOc1c(C(=O)O)cc(Cl)cc1S(=O)(=O)CCS(C)(=O)=O
InChIInChI=1S/C11H13ClO7S2/c1-19-10-8(11(13)14)5-7(12)6-9(10)21(17,18)4-3-20(2,15)16/h5-6H,3-4H2,1-2H3,(H,13,14)
InChIKeyKDTXAEIPAFIMIC-UHFFFAOYSA-N
XLogP0.87
TPSA114.81 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.81
LogP ≤ 50.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

5-chloro-2-methoxy-3-(2,2,2-trifluoroethylsulfonyl)benzoic acid
CID 43510587
5-chloro-2-methoxy-3-(thiophen-3-ylmethylsulfonyl)benzoic acid
CID 43646414
5-chloro-3-[ethyl(methyl)sulfamoyl]-2-methoxybenzoic acid
CID 43510560
5-chloro-2-methoxy-3-(2-methylbutan-2-ylsulfamoyl)benzoic acid
CID 43510528
5-chloro-2-methoxy-3-(2,2,2-trifluoroethylsulfamoyl)benzoic acid
CID 43510552
2,5-dichloro-3-(2-ethylsulfonylethylsulfonyl)benzoic acid
CID 43808002
5-chloro-2-methoxy-3-(2-methylsulfanylethylsulfamoyl)benzoic acid
CID 43525936
5-chloro-2-methoxy-3-[methyl(2-methylsulfanylethyl)sulfamoyl]benzoic acid
CID 115985481
5-chloro-3-(2,3-dihydroxypropylsulfamoyl)-2-methoxybenzoic acid
CID 66170370
5-chloro-3-(cyclobutylmethylsulfamoyl)-2-methoxybenzoic acid
CID 43510568
5-chloro-2-methoxy-3-[1-(methylamino)-1-oxopropan-2-yl]sulfonylbenzoic acid
CID 43510582
5-chloro-2-methyl-3-[2-[(2-methylpropan-2-yl)oxy]ethylsulfonyl]benzoic acid
CID 115943007

Frequently Asked Questions

What is the IUPAC name of 5-chloro-2-methoxy-3-(2-methylsulfonylethylsulfonyl)benzoic acid?
The IUPAC name of 5-chloro-2-methoxy-3-(2-methylsulfonylethylsulfonyl)benzoic acid (CID 60916346) is 5-chloro-2-methoxy-3-(2-methylsulfonylethylsulfonyl)benzoic acid.
What is the SMILES notation for 5-chloro-2-methoxy-3-(2-methylsulfonylethylsulfonyl)benzoic acid?
The canonical SMILES for 5-chloro-2-methoxy-3-(2-methylsulfonylethylsulfonyl)benzoic acid is COc1c(C(=O)O)cc(Cl)cc1S(=O)(=O)CCS(C)(=O)=O.
What is the InChIKey of 5-chloro-2-methoxy-3-(2-methylsulfonylethylsulfonyl)benzoic acid?
The InChIKey is KDTXAEIPAFIMIC-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13ClO7S2/c1-19-10-8(11(13)14)5-7(12)6-9(10)21(17,18)4-3-20(2,15)16/h5-6H,3-4H2,1-2H3,(H,13,14).
What are the key properties of 5-chloro-2-methoxy-3-(2-methylsulfonylethylsulfonyl)benzoic acid?
5-chloro-2-methoxy-3-(2-methylsulfonylethylsulfonyl)benzoic acid has a molecular weight of 356.81 g/mol, XLogP of 0.87, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-2-methoxy-3-(2-methylsulfonylethylsulfonyl)benzoic acid is sourced from PubChem (CID 60916346), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).