2-(2,3,4,5,6-pentamethylbenzoyl)oxyethanesulfonic acid

C14H20O5S — CID 159016695

IUPAC2-(2,3,4,5,6-pentamethylbenzoyl)oxyethanesulfonic acid
SMILESCc1c(C)c(C)c(C(=O)OCCS(=O)(=O)O)c(C)c1C
InChIInChI=1S/C14H20O5S/c1-8-9(2)11(4)13(12(5)10(8)3)14(15)19-6-7-20(16,17)18/h6-7H2,1-5H3,(H,16,17,18)
InChIKeyKOHMJFJHSVCJPA-UHFFFAOYSA-N
MW300.38 g/mol
LogP2.27
Rot. Bonds4

About 2-(2,3,4,5,6-pentamethylbenzoyl)oxyethanesulfonic acid

2-(2,3,4,5,6-pentamethylbenzoyl)oxyethanesulfonic acid (PubChem CID 159016695) has the molecular formula C14H20O5S and a molecular weight of 300.38 g/mol. Its IUPAC name is 2-(2,3,4,5,6-pentamethylbenzoyl)oxyethanesulfonic acid.

Molecular Properties

Compound Name2-(2,3,4,5,6-pentamethylbenzoyl)oxyethanesulfonic acid
PubChem CID159016695
Molecular FormulaC14H20O5S
Molecular Weight300.38 g/mol
Exact Mass300.10
IUPAC Name2-(2,3,4,5,6-pentamethylbenzoyl)oxyethanesulfonic acid
SMILESCc1c(C)c(C)c(C(=O)OCCS(=O)(=O)O)c(C)c1C
InChIInChI=1S/C14H20O5S/c1-8-9(2)11(4)13(12(5)10(8)3)14(15)19-6-7-20(16,17)18/h6-7H2,1-5H3,(H,16,17,18)
InChIKeyKOHMJFJHSVCJPA-UHFFFAOYSA-N
XLogP2.27
TPSA80.67 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.38
LogP ≤ 52.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-(2,3,4,5,6-pentafluorobenzoyl)oxyethanesulfonic acid
CID 129061781
2-[3-acetamido-5-[acetyl(methyl)amino]-2,4,6-trimethylbenzoyl]oxyethanesulfonic acid
CID 159016697
2,3,4,5-tetramethyl-6-[(E)-3-oxo-3-(2-sulfoethoxy)prop-1-enoxy]carbonylbenzoic acid
CID 158267591
2-(2,6-difluorobenzoyl)oxyethanesulfonic acid
CID 129061837
CID 172829845
CID 172829845
dipentyl 3,4,5,6-tetramethylbenzene-1,2-dicarboxylate
CID 122444784
2-(2-hydroxyacetyl)oxyethanesulfonic acid
CID 148547139
dibutyl 5-hydroxy-2,4,6-trimethylbenzene-1,3-dicarboxylate
CID 143850417
2-(3,5-ditert-butyl-4-hydroxybenzoyl)oxyethanesulfonic acid
CID 161134814
2-(thiophene-3-carbonyloxy)ethanesulfonic acid
CID 129061901
2-(2-sulfoethoxycarbothioyloxy)ethanesulfonic acid
CID 4604060
2-(2-octoxycarbonylbenzoyl)oxyethanesulfonic acid
CID 101304628

Frequently Asked Questions

What is the IUPAC name of 2-(2,3,4,5,6-pentamethylbenzoyl)oxyethanesulfonic acid?
The IUPAC name of 2-(2,3,4,5,6-pentamethylbenzoyl)oxyethanesulfonic acid (CID 159016695) is 2-(2,3,4,5,6-pentamethylbenzoyl)oxyethanesulfonic acid.
What is the SMILES notation for 2-(2,3,4,5,6-pentamethylbenzoyl)oxyethanesulfonic acid?
The canonical SMILES for 2-(2,3,4,5,6-pentamethylbenzoyl)oxyethanesulfonic acid is Cc1c(C)c(C)c(C(=O)OCCS(=O)(=O)O)c(C)c1C.
What is the InChIKey of 2-(2,3,4,5,6-pentamethylbenzoyl)oxyethanesulfonic acid?
The InChIKey is KOHMJFJHSVCJPA-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20O5S/c1-8-9(2)11(4)13(12(5)10(8)3)14(15)19-6-7-20(16,17)18/h6-7H2,1-5H3,(H,16,17,18).
What are the key properties of 2-(2,3,4,5,6-pentamethylbenzoyl)oxyethanesulfonic acid?
2-(2,3,4,5,6-pentamethylbenzoyl)oxyethanesulfonic acid has a molecular weight of 300.38 g/mol, XLogP of 2.27, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2,3,4,5,6-pentamethylbenzoyl)oxyethanesulfonic acid is sourced from PubChem (CID 159016695), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).