4-O-methyl 1-O-sulfo 2-methylbenzene-1,4-dicarboxylate

C10H10O7S — CID 22605100

IUPAC4-O-methyl 1-O-sulfo 2-methylbenzene-1,4-dicarboxylate
SMILESCOC(=O)c1ccc(C(=O)OS(=O)(=O)O)c(C)c1
InChIInChI=1S/C10H10O7S/c1-6-5-7(9(11)16-2)3-4-8(6)10(12)17-18(13,14)15/h3-5H,1-2H3,(H,13,14,15)
InChIKeyUKBHIHCCDCCMPQ-UHFFFAOYSA-N
MW274.25 g/mol
LogP0.74
Rot. Bonds3

About 4-O-methyl 1-O-sulfo 2-methylbenzene-1,4-dicarboxylate

4-O-methyl 1-O-sulfo 2-methylbenzene-1,4-dicarboxylate (PubChem CID 22605100) has the molecular formula C10H10O7S and a molecular weight of 274.25 g/mol. Its IUPAC name is 4-O-methyl 1-O-sulfo 2-methylbenzene-1,4-dicarboxylate.

Molecular Properties

Compound Name4-O-methyl 1-O-sulfo 2-methylbenzene-1,4-dicarboxylate
PubChem CID22605100
Molecular FormulaC10H10O7S
Molecular Weight274.25 g/mol
Exact Mass274.01
IUPAC Name4-O-methyl 1-O-sulfo 2-methylbenzene-1,4-dicarboxylate
SMILESCOC(=O)c1ccc(C(=O)OS(=O)(=O)O)c(C)c1
InChIInChI=1S/C10H10O7S/c1-6-5-7(9(11)16-2)3-4-8(6)10(12)17-18(13,14)15/h3-5H,1-2H3,(H,13,14,15)
InChIKeyUKBHIHCCDCCMPQ-UHFFFAOYSA-N
XLogP0.74
TPSA106.97 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500274.25
LogP ≤ 50.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Related Compounds

dimethyl 2-methylbenzene-1,4-dicarboxylate;ethane
CID 143252882
1-O-bromo 4-O-methyl 2-methylbenzene-1,4-dicarboxylate
CID 174737774
methyl 4-(2,2-dichloroacetyl)-3-methylbenzoate
CID 146011211
methyl 4-carbonochloridoyl-2-methylbenzoate
CID 141487555
methyl 4-(3-chloropropanoyl)-3-methylbenzoate
CID 134613629
methyl 3-methyl-4-(3-methylbut-2-enoyl)benzoate
CID 146011221
methyl 4-(hydrazinecarbonyl)-2-methylbenzoate
CID 162059999
methyl 4-(2-ethylbutanoyl)-3-methylbenzoate
CID 146011231
methyl 4-(3-chloropropanoyl)-2-methylbenzoate
CID 134613630
methyl 4-(1-ethoxyethenyl)-2-methylbenzoate
CID 126751882
1-O-cyclohexyl 4-O-methyl 2-methylbenzene-1,4-dicarboxylate
CID 170164863
methyl 4-chlorosulfonyl-2-methylbenzoate
CID 54594899

Frequently Asked Questions

What is the IUPAC name of 4-O-methyl 1-O-sulfo 2-methylbenzene-1,4-dicarboxylate?
The IUPAC name of 4-O-methyl 1-O-sulfo 2-methylbenzene-1,4-dicarboxylate (CID 22605100) is 4-O-methyl 1-O-sulfo 2-methylbenzene-1,4-dicarboxylate.
What is the SMILES notation for 4-O-methyl 1-O-sulfo 2-methylbenzene-1,4-dicarboxylate?
The canonical SMILES for 4-O-methyl 1-O-sulfo 2-methylbenzene-1,4-dicarboxylate is COC(=O)c1ccc(C(=O)OS(=O)(=O)O)c(C)c1.
What is the InChIKey of 4-O-methyl 1-O-sulfo 2-methylbenzene-1,4-dicarboxylate?
The InChIKey is UKBHIHCCDCCMPQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H10O7S/c1-6-5-7(9(11)16-2)3-4-8(6)10(12)17-18(13,14)15/h3-5H,1-2H3,(H,13,14,15).
What are the key properties of 4-O-methyl 1-O-sulfo 2-methylbenzene-1,4-dicarboxylate?
4-O-methyl 1-O-sulfo 2-methylbenzene-1,4-dicarboxylate has a molecular weight of 274.25 g/mol, XLogP of 0.74, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-O-methyl 1-O-sulfo 2-methylbenzene-1,4-dicarboxylate is sourced from PubChem (CID 22605100), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).