3-methoxycarbonyl-2-methyl-4-propan-2-ylsulfonylbenzoic acid

C13H16O6S — CID 54448996

IUPAC3-methoxycarbonyl-2-methyl-4-propan-2-ylsulfonylbenzoic acid
SMILESCOC(=O)c1c(S(=O)(=O)C(C)C)ccc(C(=O)O)c1C
InChIInChI=1S/C13H16O6S/c1-7(2)20(17,18)10-6-5-9(12(14)15)8(3)11(10)13(16)19-4/h5-7H,1-4H3,(H,14,15)
InChIKeyWTPFFNZCVJBTGG-UHFFFAOYSA-N
MW300.33 g/mol
LogP1.66
Rot. Bonds4

About 3-methoxycarbonyl-2-methyl-4-propan-2-ylsulfonylbenzoic acid

3-methoxycarbonyl-2-methyl-4-propan-2-ylsulfonylbenzoic acid (PubChem CID 54448996) has the molecular formula C13H16O6S and a molecular weight of 300.33 g/mol. Its IUPAC name is 3-methoxycarbonyl-2-methyl-4-propan-2-ylsulfonylbenzoic acid.

Molecular Properties

Compound Name3-methoxycarbonyl-2-methyl-4-propan-2-ylsulfonylbenzoic acid
PubChem CID54448996
Molecular FormulaC13H16O6S
Molecular Weight300.33 g/mol
Exact Mass300.07
IUPAC Name3-methoxycarbonyl-2-methyl-4-propan-2-ylsulfonylbenzoic acid
SMILESCOC(=O)c1c(S(=O)(=O)C(C)C)ccc(C(=O)O)c1C
InChIInChI=1S/C13H16O6S/c1-7(2)20(17,18)10-6-5-9(12(14)15)8(3)11(10)13(16)19-4/h5-7H,1-4H3,(H,14,15)
InChIKeyWTPFFNZCVJBTGG-UHFFFAOYSA-N
XLogP1.66
TPSA97.74 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.33
LogP ≤ 51.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

2,3-dimethylterephthalic acid
CID 158313107
methyl 3-formyl-2-methyl-6-methylsulfonylbenzoate
CID 23178667
2,3-dimethyl-4-sulfooxycarbonylbenzoic acid
CID 87086524
trimethyl 2-methoxy-4-methylbenzene-1,3,5-tricarboxylate
CID 173058524
2-methoxycarbonyl-3,6-dimethylbenzoic acid
CID 103845883
ethyl 5-methyl-2-propan-2-ylsulfonylbenzoate
CID 82553325
4-methoxycarbonyl-2-methyl-3-nitrobenzoic acid
CID 67856301
3-(3-methoxycarbonyl-2-methylphenyl)-2-methylbenzoic acid
CID 175198121
methyl 3-(difluoromethoxy)-2-methyl-4-methylsulfonylbenzoate
CID 154526362
methyl 2-methyl-6-methylsulfonylbenzoate
CID 174534028
3-(2,6-dimethylphenoxy)-4-methoxycarbonyl-2-methylbenzoic acid
CID 67856313
methyl 3-amino-4-propan-2-ylsulfonylthiophene-2-carboxylate
CID 2778568

Frequently Asked Questions

What is the IUPAC name of 3-methoxycarbonyl-2-methyl-4-propan-2-ylsulfonylbenzoic acid?
The IUPAC name of 3-methoxycarbonyl-2-methyl-4-propan-2-ylsulfonylbenzoic acid (CID 54448996) is 3-methoxycarbonyl-2-methyl-4-propan-2-ylsulfonylbenzoic acid.
What is the SMILES notation for 3-methoxycarbonyl-2-methyl-4-propan-2-ylsulfonylbenzoic acid?
The canonical SMILES for 3-methoxycarbonyl-2-methyl-4-propan-2-ylsulfonylbenzoic acid is COC(=O)c1c(S(=O)(=O)C(C)C)ccc(C(=O)O)c1C.
What is the InChIKey of 3-methoxycarbonyl-2-methyl-4-propan-2-ylsulfonylbenzoic acid?
The InChIKey is WTPFFNZCVJBTGG-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16O6S/c1-7(2)20(17,18)10-6-5-9(12(14)15)8(3)11(10)13(16)19-4/h5-7H,1-4H3,(H,14,15).
What are the key properties of 3-methoxycarbonyl-2-methyl-4-propan-2-ylsulfonylbenzoic acid?
3-methoxycarbonyl-2-methyl-4-propan-2-ylsulfonylbenzoic acid has a molecular weight of 300.33 g/mol, XLogP of 1.66, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methoxycarbonyl-2-methyl-4-propan-2-ylsulfonylbenzoic acid is sourced from PubChem (CID 54448996), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).