2-ethyl-6-(3-ethyl-2-sulfobenzoyl)oxycarbonylbenzenesulfonic acid

C18H18O9S2 — CID 129051103

IUPAC2-ethyl-6-(3-ethyl-2-sulfobenzoyl)oxycarbonylbenzenesulfonic acid
SMILESCCc1cccc(C(=O)OC(=O)c2cccc(CC)c2S(=O)(=O)O)c1S(=O)(=O)O
InChIInChI=1S/C18H18O9S2/c1-3-11-7-5-9-13(15(11)28(21,22)23)17(19)27-18(20)14-10-6-8-12(4-2)16(14)29(24,25)26/h5-10H,3-4H2,1-2H3,(H,21,22,23)(H,24,25,26)
InChIKeySNQGPEMKJZANDE-UHFFFAOYSA-N
MW442.47 g/mol
LogP2.30
Rot. Bonds6

About 2-ethyl-6-(3-ethyl-2-sulfobenzoyl)oxycarbonylbenzenesulfonic acid

2-ethyl-6-(3-ethyl-2-sulfobenzoyl)oxycarbonylbenzenesulfonic acid (PubChem CID 129051103) has the molecular formula C18H18O9S2 and a molecular weight of 442.47 g/mol. Its IUPAC name is 2-ethyl-6-(3-ethyl-2-sulfobenzoyl)oxycarbonylbenzenesulfonic acid.

Molecular Properties

Compound Name2-ethyl-6-(3-ethyl-2-sulfobenzoyl)oxycarbonylbenzenesulfonic acid
PubChem CID129051103
Molecular FormulaC18H18O9S2
Molecular Weight442.47 g/mol
Exact Mass442.04
IUPAC Name2-ethyl-6-(3-ethyl-2-sulfobenzoyl)oxycarbonylbenzenesulfonic acid
SMILESCCc1cccc(C(=O)OC(=O)c2cccc(CC)c2S(=O)(=O)O)c1S(=O)(=O)O
InChIInChI=1S/C18H18O9S2/c1-3-11-7-5-9-13(15(11)28(21,22)23)17(19)27-18(20)14-10-6-8-12(4-2)16(14)29(24,25)26/h5-10H,3-4H2,1-2H3,(H,21,22,23)(H,24,25,26)
InChIKeySNQGPEMKJZANDE-UHFFFAOYSA-N
XLogP2.30
TPSA152.11 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500442.47
LogP ≤ 52.30
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Related Compounds

(2-ethylbenzoyl) 2-ethylbenzoate
CID 15761038
2,6-bis(methoxycarbonyl)benzenesulfonic acid;hydrate
CID 172770358
potassium;2,6-bis(methoxycarbonyl)benzenesulfonic acid;hydride
CID 173123747
3-ethyl-2-sulfooxybenzoic acid
CID 175259291
2,6-bis(dimethylphosphanyloxycarbonyl)benzenesulfonic acid
CID 139815429
CID 174739089
CID 174739089
3-ethyl-2-methylsulfonylbenzamide;hydrochloride
CID 122516953
2,6-bis(phenoxycarbonyl)benzenesulfonic acid
CID 150947003
propanoyloxycarbonyl 2-ethylbenzoate
CID 175104015
bis(2-butylbenzoyl) benzene-1,2-dicarboxylate
CID 87505801
acetyl 3-ethyl-2-nitrobenzoate
CID 54068023
2-amino-5-ethylnaphthalene-1-sulfonic acid
CID 18729050

Frequently Asked Questions

What is the IUPAC name of 2-ethyl-6-(3-ethyl-2-sulfobenzoyl)oxycarbonylbenzenesulfonic acid?
The IUPAC name of 2-ethyl-6-(3-ethyl-2-sulfobenzoyl)oxycarbonylbenzenesulfonic acid (CID 129051103) is 2-ethyl-6-(3-ethyl-2-sulfobenzoyl)oxycarbonylbenzenesulfonic acid.
What is the SMILES notation for 2-ethyl-6-(3-ethyl-2-sulfobenzoyl)oxycarbonylbenzenesulfonic acid?
The canonical SMILES for 2-ethyl-6-(3-ethyl-2-sulfobenzoyl)oxycarbonylbenzenesulfonic acid is CCc1cccc(C(=O)OC(=O)c2cccc(CC)c2S(=O)(=O)O)c1S(=O)(=O)O.
What is the InChIKey of 2-ethyl-6-(3-ethyl-2-sulfobenzoyl)oxycarbonylbenzenesulfonic acid?
The InChIKey is SNQGPEMKJZANDE-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18O9S2/c1-3-11-7-5-9-13(15(11)28(21,22)23)17(19)27-18(20)14-10-6-8-12(4-2)16(14)29(24,25)26/h5-10H,3-4H2,1-2H3,(H,21,22,23)(H,24,25,26).
What are the key properties of 2-ethyl-6-(3-ethyl-2-sulfobenzoyl)oxycarbonylbenzenesulfonic acid?
2-ethyl-6-(3-ethyl-2-sulfobenzoyl)oxycarbonylbenzenesulfonic acid has a molecular weight of 442.47 g/mol, XLogP of 2.30, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-ethyl-6-(3-ethyl-2-sulfobenzoyl)oxycarbonylbenzenesulfonic acid is sourced from PubChem (CID 129051103), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).