5-chloro-2-methyl-3-[2-[(2-methylpropan-2-yl)oxy]ethylsulfonyl]benzoic acid

C14H19ClO5S — CID 115943007

IUPAC5-chloro-2-methyl-3-[2-[(2-methylpropan-2-yl)oxy]ethylsulfonyl]benzoic acid
SMILESCc1c(C(=O)O)cc(Cl)cc1S(=O)(=O)CCOC(C)(C)C
InChIInChI=1S/C14H19ClO5S/c1-9-11(13(16)17)7-10(15)8-12(9)21(18,19)6-5-20-14(2,3)4/h7-8H,5-6H2,1-4H3,(H,16,17)
InChIKeyZIDVEMCJLCZBFL-UHFFFAOYSA-N
MW334.82 g/mol
LogP2.94
Rot. Bonds5

About 5-chloro-2-methyl-3-[2-[(2-methylpropan-2-yl)oxy]ethylsulfonyl]benzoic acid

5-chloro-2-methyl-3-[2-[(2-methylpropan-2-yl)oxy]ethylsulfonyl]benzoic acid (PubChem CID 115943007) has the molecular formula C14H19ClO5S and a molecular weight of 334.82 g/mol. Its IUPAC name is 5-chloro-2-methyl-3-[2-[(2-methylpropan-2-yl)oxy]ethylsulfonyl]benzoic acid.

Molecular Properties

Compound Name5-chloro-2-methyl-3-[2-[(2-methylpropan-2-yl)oxy]ethylsulfonyl]benzoic acid
PubChem CID115943007
Molecular FormulaC14H19ClO5S
Molecular Weight334.82 g/mol
Exact Mass334.06
IUPAC Name5-chloro-2-methyl-3-[2-[(2-methylpropan-2-yl)oxy]ethylsulfonyl]benzoic acid
SMILESCc1c(C(=O)O)cc(Cl)cc1S(=O)(=O)CCOC(C)(C)C
InChIInChI=1S/C14H19ClO5S/c1-9-11(13(16)17)7-10(15)8-12(9)21(18,19)6-5-20-14(2,3)4/h7-8H,5-6H2,1-4H3,(H,16,17)
InChIKeyZIDVEMCJLCZBFL-UHFFFAOYSA-N
XLogP2.94
TPSA80.67 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.82
LogP ≤ 52.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

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CID 82891153
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5-chloro-2-methyl-3-pent-4-enylsulfonylbenzoic acid
CID 82891232
5-chloro-3-(2,3-dihydroxypropylsulfonyl)-2-methylbenzoic acid
CID 82891231
5-chloro-3-(2-imidazol-1-ylethylsulfonyl)-2-methylbenzoic acid
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5-chloro-2-methoxy-3-(2-methylsulfonylethylsulfonyl)benzoic acid
CID 60916346
2,6-dichloro-3-[2-[(2-methylpropan-2-yl)oxy]ethylsulfonyl]benzoic acid
CID 115942987
2,5-dichloro-3-(3-hydroxy-3-methylbutyl)sulfonylbenzoic acid
CID 79356123
5-chloro-2-methyl-3-(pyrimidin-2-ylsulfamoyl)benzoic acid
CID 82874958
5-chloro-2-methyl-3-(thiophen-3-ylmethylsulfonyl)benzoic acid
CID 82890697
2,5-dichloro-3-(2-ethylsulfonylethylsulfonyl)benzoic acid
CID 43808002
5-chloro-2-methyl-3-[(5-methyloxolan-2-yl)methylsulfonyl]benzoic acid
CID 103135520

Frequently Asked Questions

What is the IUPAC name of 5-chloro-2-methyl-3-[2-[(2-methylpropan-2-yl)oxy]ethylsulfonyl]benzoic acid?
The IUPAC name of 5-chloro-2-methyl-3-[2-[(2-methylpropan-2-yl)oxy]ethylsulfonyl]benzoic acid (CID 115943007) is 5-chloro-2-methyl-3-[2-[(2-methylpropan-2-yl)oxy]ethylsulfonyl]benzoic acid.
What is the SMILES notation for 5-chloro-2-methyl-3-[2-[(2-methylpropan-2-yl)oxy]ethylsulfonyl]benzoic acid?
The canonical SMILES for 5-chloro-2-methyl-3-[2-[(2-methylpropan-2-yl)oxy]ethylsulfonyl]benzoic acid is Cc1c(C(=O)O)cc(Cl)cc1S(=O)(=O)CCOC(C)(C)C.
What is the InChIKey of 5-chloro-2-methyl-3-[2-[(2-methylpropan-2-yl)oxy]ethylsulfonyl]benzoic acid?
The InChIKey is ZIDVEMCJLCZBFL-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19ClO5S/c1-9-11(13(16)17)7-10(15)8-12(9)21(18,19)6-5-20-14(2,3)4/h7-8H,5-6H2,1-4H3,(H,16,17).
What are the key properties of 5-chloro-2-methyl-3-[2-[(2-methylpropan-2-yl)oxy]ethylsulfonyl]benzoic acid?
5-chloro-2-methyl-3-[2-[(2-methylpropan-2-yl)oxy]ethylsulfonyl]benzoic acid has a molecular weight of 334.82 g/mol, XLogP of 2.94, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-2-methyl-3-[2-[(2-methylpropan-2-yl)oxy]ethylsulfonyl]benzoic acid is sourced from PubChem (CID 115943007), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).