2,3,4,5-tetramethyl-6-[(E)-3-oxo-3-(2-sulfoethoxy)prop-1-enoxy]carbonylbenzoic acid

C17H20O9S — CID 158267591

IUPAC2,3,4,5-tetramethyl-6-[(E)-3-oxo-3-(2-sulfoethoxy)prop-1-enoxy]carbonylbenzoic acid
SMILESCc1c(C)c(C)c(C(=O)O/C=C/C(=O)OCCS(=O)(=O)O)c(C(=O)O)c1C
InChIInChI=1S/C17H20O9S/c1-9-10(2)12(4)15(14(11(9)3)16(19)20)17(21)26-6-5-13(18)25-7-8-27(22,23)24/h5-6H,7-8H2,1-4H3,(H,19,20)(H,22,23,24)/b6-5+
InChIKeyLIXBCTMFFLGGPG-AATRIKPKSA-N
MW400.41 g/mol
LogP1.72
Rot. Bonds7

About 2,3,4,5-tetramethyl-6-[(E)-3-oxo-3-(2-sulfoethoxy)prop-1-enoxy]carbonylbenzoic acid

2,3,4,5-tetramethyl-6-[(E)-3-oxo-3-(2-sulfoethoxy)prop-1-enoxy]carbonylbenzoic acid (PubChem CID 158267591) has the molecular formula C17H20O9S and a molecular weight of 400.41 g/mol. Its IUPAC name is 2,3,4,5-tetramethyl-6-[(E)-3-oxo-3-(2-sulfoethoxy)prop-1-enoxy]carbonylbenzoic acid.

Molecular Properties

Compound Name2,3,4,5-tetramethyl-6-[(E)-3-oxo-3-(2-sulfoethoxy)prop-1-enoxy]carbonylbenzoic acid
PubChem CID158267591
Molecular FormulaC17H20O9S
Molecular Weight400.41 g/mol
Exact Mass400.08
IUPAC Name2,3,4,5-tetramethyl-6-[(E)-3-oxo-3-(2-sulfoethoxy)prop-1-enoxy]carbonylbenzoic acid
SMILESCc1c(C)c(C)c(C(=O)O/C=C/C(=O)OCCS(=O)(=O)O)c(C(=O)O)c1C
InChIInChI=1S/C17H20O9S/c1-9-10(2)12(4)15(14(11(9)3)16(19)20)17(21)26-6-5-13(18)25-7-8-27(22,23)24/h5-6H,7-8H2,1-4H3,(H,19,20)(H,22,23,24)/b6-5+
InChIKeyLIXBCTMFFLGGPG-AATRIKPKSA-N
XLogP1.72
TPSA144.27 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.41
LogP ≤ 51.72
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Related Compounds

2-(2,3,4,5,6-pentamethylbenzoyl)oxyethanesulfonic acid
CID 159016695
3-[(Z)-4-oxo-4-(3-sulfopropoxy)but-2-enoyl]oxypropane-1-sulfonic acid
CID 87428104
lithium;hydride;2-prop-2-enoyloxyethanesulfonic acid
CID 173036299
magnesium;hydride;2-prop-2-enoyloxyethanesulfonic acid
CID 173327637
2-(2,3,4,5,6-pentafluorobenzoyl)oxyethanesulfonic acid
CID 129061781
sodium;3-but-2-enoyloxypropane-1-sulfonic acid;hydride
CID 173057738
CID 174065490
CID 174065490
CID 172829845
CID 172829845
3-(4-icosoxy-4-oxobut-2-enoyl)oxypropane-1-sulfonic acid
CID 57005863
2-[3-acetamido-5-[acetyl(methyl)amino]-2,4,6-trimethylbenzoyl]oxyethanesulfonic acid
CID 159016697
3-aminopropane-1-sulfonic acid;3-but-2-enoyloxypropanoic acid
CID 174802719
formyl 2,3,4,5,6-pentamethylbenzoate
CID 130339754

Frequently Asked Questions

What is the IUPAC name of 2,3,4,5-tetramethyl-6-[(E)-3-oxo-3-(2-sulfoethoxy)prop-1-enoxy]carbonylbenzoic acid?
The IUPAC name of 2,3,4,5-tetramethyl-6-[(E)-3-oxo-3-(2-sulfoethoxy)prop-1-enoxy]carbonylbenzoic acid (CID 158267591) is 2,3,4,5-tetramethyl-6-[(E)-3-oxo-3-(2-sulfoethoxy)prop-1-enoxy]carbonylbenzoic acid.
What is the SMILES notation for 2,3,4,5-tetramethyl-6-[(E)-3-oxo-3-(2-sulfoethoxy)prop-1-enoxy]carbonylbenzoic acid?
The canonical SMILES for 2,3,4,5-tetramethyl-6-[(E)-3-oxo-3-(2-sulfoethoxy)prop-1-enoxy]carbonylbenzoic acid is Cc1c(C)c(C)c(C(=O)O/C=C/C(=O)OCCS(=O)(=O)O)c(C(=O)O)c1C.
What is the InChIKey of 2,3,4,5-tetramethyl-6-[(E)-3-oxo-3-(2-sulfoethoxy)prop-1-enoxy]carbonylbenzoic acid?
The InChIKey is LIXBCTMFFLGGPG-AATRIKPKSA-N. The full InChI is InChI=1S/C17H20O9S/c1-9-10(2)12(4)15(14(11(9)3)16(19)20)17(21)26-6-5-13(18)25-7-8-27(22,23)24/h5-6H,7-8H2,1-4H3,(H,19,20)(H,22,23,24)/b6-5+.
What are the key properties of 2,3,4,5-tetramethyl-6-[(E)-3-oxo-3-(2-sulfoethoxy)prop-1-enoxy]carbonylbenzoic acid?
2,3,4,5-tetramethyl-6-[(E)-3-oxo-3-(2-sulfoethoxy)prop-1-enoxy]carbonylbenzoic acid has a molecular weight of 400.41 g/mol, XLogP of 1.72, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2,3,4,5-tetramethyl-6-[(E)-3-oxo-3-(2-sulfoethoxy)prop-1-enoxy]carbonylbenzoic acid is sourced from PubChem (CID 158267591), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).