3-methoxycarbonyl-5-methoxysulfonylbenzoic acid

C10H10O7S — CID 57200844

IUPAC3-methoxycarbonyl-5-methoxysulfonylbenzoic acid
SMILESCOC(=O)c1cc(C(=O)O)cc(S(=O)(=O)OC)c1
InChIInChI=1S/C10H10O7S/c1-16-10(13)7-3-6(9(11)12)4-8(5-7)18(14,15)17-2/h3-5H,1-2H3,(H,11,12)
InChIKeyCOVMISSXDGNJFM-UHFFFAOYSA-N
MW274.25 g/mol
LogP0.51
Rot. Bonds4

About 3-methoxycarbonyl-5-methoxysulfonylbenzoic acid

3-methoxycarbonyl-5-methoxysulfonylbenzoic acid (PubChem CID 57200844) has the molecular formula C10H10O7S and a molecular weight of 274.25 g/mol. Its IUPAC name is 3-methoxycarbonyl-5-methoxysulfonylbenzoic acid.

Molecular Properties

Compound Name3-methoxycarbonyl-5-methoxysulfonylbenzoic acid
PubChem CID57200844
Molecular FormulaC10H10O7S
Molecular Weight274.25 g/mol
Exact Mass274.01
IUPAC Name3-methoxycarbonyl-5-methoxysulfonylbenzoic acid
SMILESCOC(=O)c1cc(C(=O)O)cc(S(=O)(=O)OC)c1
InChIInChI=1S/C10H10O7S/c1-16-10(13)7-3-6(9(11)12)4-8(5-7)18(14,15)17-2/h3-5H,1-2H3,(H,11,12)
InChIKeyCOVMISSXDGNJFM-UHFFFAOYSA-N
XLogP0.51
TPSA106.97 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500274.25
LogP ≤ 50.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

lithium 3-methoxycarbonyl-5-methoxysulfonylbenzoate
CID 174447252
lithium;dimethyl 5-hydroxybenzene-1,3-dicarboxylate;5-hydroxybenzene-1,3-dicarboxylic acid;hydroxide
CID 157422801
tetrakis(barium(2+));3,5-bis(methoxycarbonyl)benzenesulfonic acid;hydride
CID 173010443
3-methoxycarbonyl-5-methylbenzoic acid
CID 7210836
3,5-ditert-butylbenzoic acid;methyl 3,5-ditert-butylbenzoate
CID 161481507
1-[3,5-bis(methoxycarbonyl)phenyl]sulfonylpiperidine-4-carboxylic acid
CID 45475258
3-(ethanethioylamino)-5-methoxycarbonylbenzoic acid
CID 22988194
2-[3,5-bis(methoxycarbonyl)phenyl]sulfonyloxyethyl-triphenylphosphanium
CID 87432761
4-[2-(4-methoxycarbonylphenyl)-2-oxoacetyl]benzoic acid
CID 170457455
sodium 4-[3,5-bis(methoxycarbonyl)phenyl]sulfonyloxy-3,5-dimethylbenzenesulfonate
CID 87720985
3-(2-amino-2-oxoethoxy)-5-methoxycarbonylbenzoic acid
CID 59608227
3-chlorosulfonyl-5-ethoxycarbonylbenzoic acid
CID 87513619

Frequently Asked Questions

What is the IUPAC name of 3-methoxycarbonyl-5-methoxysulfonylbenzoic acid?
The IUPAC name of 3-methoxycarbonyl-5-methoxysulfonylbenzoic acid (CID 57200844) is 3-methoxycarbonyl-5-methoxysulfonylbenzoic acid.
What is the SMILES notation for 3-methoxycarbonyl-5-methoxysulfonylbenzoic acid?
The canonical SMILES for 3-methoxycarbonyl-5-methoxysulfonylbenzoic acid is COC(=O)c1cc(C(=O)O)cc(S(=O)(=O)OC)c1.
What is the InChIKey of 3-methoxycarbonyl-5-methoxysulfonylbenzoic acid?
The InChIKey is COVMISSXDGNJFM-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H10O7S/c1-16-10(13)7-3-6(9(11)12)4-8(5-7)18(14,15)17-2/h3-5H,1-2H3,(H,11,12).
What are the key properties of 3-methoxycarbonyl-5-methoxysulfonylbenzoic acid?
3-methoxycarbonyl-5-methoxysulfonylbenzoic acid has a molecular weight of 274.25 g/mol, XLogP of 0.51, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methoxycarbonyl-5-methoxysulfonylbenzoic acid is sourced from PubChem (CID 57200844), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).