2,6-dichloro-3-[2-[(2-methylpropan-2-yl)oxy]ethylsulfonyl]benzoic acid

C13H16Cl2O5S — CID 115942987

IUPAC2,6-dichloro-3-[2-[(2-methylpropan-2-yl)oxy]ethylsulfonyl]benzoic acid
SMILESCC(C)(C)OCCS(=O)(=O)c1ccc(Cl)c(C(=O)O)c1Cl
InChIInChI=1S/C13H16Cl2O5S/c1-13(2,3)20-6-7-21(18,19)9-5-4-8(14)10(11(9)15)12(16)17/h4-5H,6-7H2,1-3H3,(H,16,17)
InChIKeyVTRUNJVHKYUARO-UHFFFAOYSA-N
MW355.24 g/mol
LogP3.28
Rot. Bonds5

About 2,6-dichloro-3-[2-[(2-methylpropan-2-yl)oxy]ethylsulfonyl]benzoic acid

2,6-dichloro-3-[2-[(2-methylpropan-2-yl)oxy]ethylsulfonyl]benzoic acid (PubChem CID 115942987) has the molecular formula C13H16Cl2O5S and a molecular weight of 355.24 g/mol. Its IUPAC name is 2,6-dichloro-3-[2-[(2-methylpropan-2-yl)oxy]ethylsulfonyl]benzoic acid.

Molecular Properties

Compound Name2,6-dichloro-3-[2-[(2-methylpropan-2-yl)oxy]ethylsulfonyl]benzoic acid
PubChem CID115942987
Molecular FormulaC13H16Cl2O5S
Molecular Weight355.24 g/mol
Exact Mass354.01
IUPAC Name2,6-dichloro-3-[2-[(2-methylpropan-2-yl)oxy]ethylsulfonyl]benzoic acid
SMILESCC(C)(C)OCCS(=O)(=O)c1ccc(Cl)c(C(=O)O)c1Cl
InChIInChI=1S/C13H16Cl2O5S/c1-13(2,3)20-6-7-21(18,19)9-5-4-8(14)10(11(9)15)12(16)17/h4-5H,6-7H2,1-3H3,(H,16,17)
InChIKeyVTRUNJVHKYUARO-UHFFFAOYSA-N
XLogP3.28
TPSA80.67 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.24
LogP ≤ 53.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2-Chloro-5-(methylsulphonyl)benzoic acid
CID 2329132
2-[2-(2,4-Dichlorophenyl)sulfonylethylsulfanyl]benzoic acid
CID 2810610
2,6-Dichloro-3-(chlorosulfonyl)benzoic acid
CID 3538216
2,4-Dichloro-5-methanesulfonylbenzoic acid
CID 22101365
2-Chloro-5-(ethanesulfonyl)benzoic acid
CID 43140992
Methyl 2,4-dichloro-5-[(2-phenylvinyl)sulfonyl]benzoate
CID 1331301
2,6-Dichloro-3-methanesulfonylbenzoic acid
CID 43140760
2,6-Dichloro-3-(2-methoxyethanesulfonyl)benzoic acid
CID 43323394
2-Chloro-4-fluoro-5-methylsulfonylbenzoic acid
CID 10753349
2-Chloro-4-fluoro-5-propan-2-ylsulfonylbenzoic acid
CID 23540416
2-Chloro-5-[(3-fluorophenyl)methylsulfonyl]benzoic acid
CID 43140996
2,6-Dichloro-3-(2,2,2-trifluoroethylsulfonyl)benzoic acid
CID 43323381

Frequently Asked Questions

What is the IUPAC name of 2,6-dichloro-3-[2-[(2-methylpropan-2-yl)oxy]ethylsulfonyl]benzoic acid?
The IUPAC name of 2,6-dichloro-3-[2-[(2-methylpropan-2-yl)oxy]ethylsulfonyl]benzoic acid (CID 115942987) is 2,6-dichloro-3-[2-[(2-methylpropan-2-yl)oxy]ethylsulfonyl]benzoic acid.
What is the SMILES notation for 2,6-dichloro-3-[2-[(2-methylpropan-2-yl)oxy]ethylsulfonyl]benzoic acid?
The canonical SMILES for 2,6-dichloro-3-[2-[(2-methylpropan-2-yl)oxy]ethylsulfonyl]benzoic acid is CC(C)(C)OCCS(=O)(=O)c1ccc(Cl)c(C(=O)O)c1Cl.
What is the InChIKey of 2,6-dichloro-3-[2-[(2-methylpropan-2-yl)oxy]ethylsulfonyl]benzoic acid?
The InChIKey is VTRUNJVHKYUARO-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16Cl2O5S/c1-13(2,3)20-6-7-21(18,19)9-5-4-8(14)10(11(9)15)12(16)17/h4-5H,6-7H2,1-3H3,(H,16,17).
What are the key properties of 2,6-dichloro-3-[2-[(2-methylpropan-2-yl)oxy]ethylsulfonyl]benzoic acid?
2,6-dichloro-3-[2-[(2-methylpropan-2-yl)oxy]ethylsulfonyl]benzoic acid has a molecular weight of 355.24 g/mol, XLogP of 3.28, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2,6-dichloro-3-[2-[(2-methylpropan-2-yl)oxy]ethylsulfonyl]benzoic acid is sourced from PubChem (CID 115942987), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).