2-methyl-3-propylsulfonyloxycarbonylbenzoic acid

C12H14O6S — CID 174844395

IUPAC2-methyl-3-propylsulfonyloxycarbonylbenzoic acid
SMILESCCCS(=O)(=O)OC(=O)c1cccc(C(=O)O)c1C
InChIInChI=1S/C12H14O6S/c1-3-7-19(16,17)18-12(15)10-6-4-5-9(8(10)2)11(13)14/h4-6H,3,7H2,1-2H3,(H,13,14)
InChIKeyUKQKGVGJBQZZKR-UHFFFAOYSA-N
MW286.30 g/mol
LogP1.59
Rot. Bonds5

About 2-methyl-3-propylsulfonyloxycarbonylbenzoic acid

2-methyl-3-propylsulfonyloxycarbonylbenzoic acid (PubChem CID 174844395) has the molecular formula C12H14O6S and a molecular weight of 286.30 g/mol. Its IUPAC name is 2-methyl-3-propylsulfonyloxycarbonylbenzoic acid.

Molecular Properties

Compound Name2-methyl-3-propylsulfonyloxycarbonylbenzoic acid
PubChem CID174844395
Molecular FormulaC12H14O6S
Molecular Weight286.30 g/mol
Exact Mass286.05
IUPAC Name2-methyl-3-propylsulfonyloxycarbonylbenzoic acid
SMILESCCCS(=O)(=O)OC(=O)c1cccc(C(=O)O)c1C
InChIInChI=1S/C12H14O6S/c1-3-7-19(16,17)18-12(15)10-6-4-5-9(8(10)2)11(13)14/h4-6H,3,7H2,1-2H3,(H,13,14)
InChIKeyUKQKGVGJBQZZKR-UHFFFAOYSA-N
XLogP1.59
TPSA97.74 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.30
LogP ≤ 51.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

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Related Compounds

1-chloropropane;2-methylbenzene-1,3-dicarboxylic acid
CID 174884619
2-methylbenzene-1,3-dicarboxylic acid;propane-1-thiol
CID 161282973
2-methylbenzene-1,3-dicarboxylic acid;tridecane
CID 161399193
carbonic acid;2-methylbenzene-1,3-dicarboxylic acid
CID 174390462
2-methyl-3-(2-propylsulfonylethylsulfonyl)benzoic acid
CID 106726685
2,3-dimethyl-4-sulfooxycarbonylbenzoic acid
CID 87086524
2-methyl-3-(2-oxoethoxycarbonyl)benzoic acid
CID 174713787
3-(2-methylbenzoyl)oxysulfonylpropylsulfonyl 2-methylbenzoate
CID 154264763
2-methylbenzene-1,3-dicarboxylic acid;nonan-1-ol
CID 174248307
2-methylbenzene-1,3-dicarboxylic acid;propan-2-ol
CID 175270418
2-methylbenzene-1,3-dicarboxylic acid;pent-1-en-1-ol
CID 158390128
3-(butylsulfonylamino)-2-methylbenzoic acid
CID 62033878

Frequently Asked Questions

What is the IUPAC name of 2-methyl-3-propylsulfonyloxycarbonylbenzoic acid?
The IUPAC name of 2-methyl-3-propylsulfonyloxycarbonylbenzoic acid (CID 174844395) is 2-methyl-3-propylsulfonyloxycarbonylbenzoic acid.
What is the SMILES notation for 2-methyl-3-propylsulfonyloxycarbonylbenzoic acid?
The canonical SMILES for 2-methyl-3-propylsulfonyloxycarbonylbenzoic acid is CCCS(=O)(=O)OC(=O)c1cccc(C(=O)O)c1C.
What is the InChIKey of 2-methyl-3-propylsulfonyloxycarbonylbenzoic acid?
The InChIKey is UKQKGVGJBQZZKR-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14O6S/c1-3-7-19(16,17)18-12(15)10-6-4-5-9(8(10)2)11(13)14/h4-6H,3,7H2,1-2H3,(H,13,14).
What are the key properties of 2-methyl-3-propylsulfonyloxycarbonylbenzoic acid?
2-methyl-3-propylsulfonyloxycarbonylbenzoic acid has a molecular weight of 286.30 g/mol, XLogP of 1.59, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-3-propylsulfonyloxycarbonylbenzoic acid is sourced from PubChem (CID 174844395), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).