4-ethylbenzene-1,3-dicarboxylic acid;methanesulfonic acid

C11H14O7S — CID 174381547

IUPAC4-ethylbenzene-1,3-dicarboxylic acid;methanesulfonic acid
SMILESCCc1ccc(C(=O)O)cc1C(=O)O.CS(=O)(=O)O
InChIInChI=1S/C10H10O4.CH4O3S/c1-2-6-3-4-7(9(11)12)5-8(6)10(13)14;1-5(2,3)4/h3-5H,2H2,1H3,(H,11,12)(H,13,14);1H3,(H,2,3,4)
InChIKeyQUOCZFITKPONPP-UHFFFAOYSA-N
MW290.29 g/mol
LogP1.15
Rot. Bonds3

About 4-ethylbenzene-1,3-dicarboxylic acid;methanesulfonic acid

4-ethylbenzene-1,3-dicarboxylic acid;methanesulfonic acid (PubChem CID 174381547) has the molecular formula C11H14O7S and a molecular weight of 290.29 g/mol. Its IUPAC name is 4-ethylbenzene-1,3-dicarboxylic acid;methanesulfonic acid.

Molecular Properties

Compound Name4-ethylbenzene-1,3-dicarboxylic acid;methanesulfonic acid
PubChem CID174381547
Molecular FormulaC11H14O7S
Molecular Weight290.29 g/mol
Exact Mass290.05
IUPAC Name4-ethylbenzene-1,3-dicarboxylic acid;methanesulfonic acid
SMILESCCc1ccc(C(=O)O)cc1C(=O)O.CS(=O)(=O)O
InChIInChI=1S/C10H10O4.CH4O3S/c1-2-6-3-4-7(9(11)12)5-8(6)10(13)14;1-5(2,3)4/h3-5H,2H2,1H3,(H,11,12)(H,13,14);1H3,(H,2,3,4)
InChIKeyQUOCZFITKPONPP-UHFFFAOYSA-N
XLogP1.15
TPSA128.97 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.29
LogP ≤ 51.15
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

4-ethyl-3-methylsulfonylbenzoic acid
CID 22597779
4-(diethylaminomethyl)benzene-1,3-dicarboxylic acid
CID 174535252
4-ethyl-3-(methylsulfamoyl)benzoic acid
CID 43311481
5-chlorosulfonyl-2-ethylbenzoic acid
CID 55280877
4-(2-sulfanylethyl)benzene-1,3-dicarboxylic acid
CID 10130757
ethane;4-ethyl-3-methylbenzoic acid
CID 144686494
4-ethyl-3-sulfanylbenzoic acid
CID 91874390
methanamine;4-sulfobenzene-1,3-dicarboxylic acid
CID 173392445
4-[(4-methoxycarbonylphenyl)methyl]benzene-1,3-dicarboxylic acid
CID 174445004
3-ethyl-4-(iodomethyl)benzoic acid
CID 91883748
4-ethyl-3-(3-methylbutylsulfonyl)benzoic acid
CID 43312377
5-(but-3-enylsulfamoyl)-2-ethylbenzoic acid
CID 113465369

Frequently Asked Questions

What is the IUPAC name of 4-ethylbenzene-1,3-dicarboxylic acid;methanesulfonic acid?
The IUPAC name of 4-ethylbenzene-1,3-dicarboxylic acid;methanesulfonic acid (CID 174381547) is 4-ethylbenzene-1,3-dicarboxylic acid;methanesulfonic acid.
What is the SMILES notation for 4-ethylbenzene-1,3-dicarboxylic acid;methanesulfonic acid?
The canonical SMILES for 4-ethylbenzene-1,3-dicarboxylic acid;methanesulfonic acid is CCc1ccc(C(=O)O)cc1C(=O)O.CS(=O)(=O)O.
What is the InChIKey of 4-ethylbenzene-1,3-dicarboxylic acid;methanesulfonic acid?
The InChIKey is QUOCZFITKPONPP-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H10O4.CH4O3S/c1-2-6-3-4-7(9(11)12)5-8(6)10(13)14;1-5(2,3)4/h3-5H,2H2,1H3,(H,11,12)(H,13,14);1H3,(H,2,3,4).
What are the key properties of 4-ethylbenzene-1,3-dicarboxylic acid;methanesulfonic acid?
4-ethylbenzene-1,3-dicarboxylic acid;methanesulfonic acid has a molecular weight of 290.29 g/mol, XLogP of 1.15, 3 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-ethylbenzene-1,3-dicarboxylic acid;methanesulfonic acid is sourced from PubChem (CID 174381547), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).