4-acetylbenzoic acid;tert-butyl 4-(2,2-dioxooxathiolane-3-carbonyl)benzoate

C24H26O9S — CID 162197583

IUPAC4-acetylbenzoic acid;tert-butyl 4-(2,2-dioxooxathiolane-3-carbonyl)benzoate
SMILESCC(=O)c1ccc(C(=O)O)cc1.CC(C)(C)OC(=O)c1ccc(C(=O)C2CCOS2(=O)=O)cc1
InChIInChI=1S/C15H18O6S.C9H8O3/c1-15(2,3)21-14(17)11-6-4-10(5-7-11)13(16)12-8-9-20-22(12,18)19;1-6(10)7-2-4-8(5-3-7)9(11)12/h4-7,12H,8-9H2,1-3H3;2-5H,1H3,(H,11,12)
InChIKeyZRDQFDRXNAQRFR-UHFFFAOYSA-N
MW490.53 g/mol
LogP3.53
Rot. Bonds5

About 4-acetylbenzoic acid;tert-butyl 4-(2,2-dioxooxathiolane-3-carbonyl)benzoate

4-acetylbenzoic acid;tert-butyl 4-(2,2-dioxooxathiolane-3-carbonyl)benzoate (PubChem CID 162197583) has the molecular formula C24H26O9S and a molecular weight of 490.53 g/mol. Its IUPAC name is 4-acetylbenzoic acid;tert-butyl 4-(2,2-dioxooxathiolane-3-carbonyl)benzoate.

Molecular Properties

Compound Name4-acetylbenzoic acid;tert-butyl 4-(2,2-dioxooxathiolane-3-carbonyl)benzoate
PubChem CID162197583
Molecular FormulaC24H26O9S
Molecular Weight490.53 g/mol
Exact Mass490.13
IUPAC Name4-acetylbenzoic acid;tert-butyl 4-(2,2-dioxooxathiolane-3-carbonyl)benzoate
SMILESCC(=O)c1ccc(C(=O)O)cc1.CC(C)(C)OC(=O)c1ccc(C(=O)C2CCOS2(=O)=O)cc1
InChIInChI=1S/C15H18O6S.C9H8O3/c1-15(2,3)21-14(17)11-6-4-10(5-7-11)13(16)12-8-9-20-22(12,18)19;1-6(10)7-2-4-8(5-3-7)9(11)12/h4-7,12H,8-9H2,1-3H3;2-5H,1H3,(H,11,12)
InChIKeyZRDQFDRXNAQRFR-UHFFFAOYSA-N
XLogP3.53
TPSA141.11 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500490.53
LogP ≤ 53.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze 4-acetylbenzoic acid;tert-butyl 4-(2,2-dioxooxathiolane-3-carbonyl)benzoate with MolForge

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Related Compounds

tert-butyl 4-(4-acetylphenyl)benzoate
CID 143956110
6-[(2-methylpropan-2-yl)oxycarbonyl]naphthalene-2-carboxylic acid
CID 23021695
ditert-butyl benzene-1,4-dicarboxylate;hydrazine
CID 70440346
4-acetyl(11C)benzoic acid
CID 11205952
tert-butyl 4-(2,2-dioxooxathiolan-3-yl)-2,2,3,3-tetrafluoro-4-oxobutanoate
CID 118424046
2-piperidin-1-ium-4-ylpropan-2-yl 4-acetylbenzoate
CID 167316175
CID 162139404
CID 162139404
4-[[4-[[4-[(2-methylpropan-2-yl)oxycarbonyl]benzoyl]amino]benzoyl]amino]benzoic acid
CID 155124786
tert-butyl 4-(4-hydroxypiperidin-1-yl)benzoate;ethane
CID 156645380
4-(1-hydroxy-2-methylpropan-2-yl)oxycarbonylbenzoic acid
CID 175119193
1-[4-[(2-methylpropan-2-yl)oxycarbonyl]phenyl]pyrrolidine-2-carboxylic acid
CID 140640776
tert-butyl 4-(4-aminopiperidin-1-yl)benzoate
CID 22557720

Frequently Asked Questions

What is the IUPAC name of 4-acetylbenzoic acid;tert-butyl 4-(2,2-dioxooxathiolane-3-carbonyl)benzoate?
The IUPAC name of 4-acetylbenzoic acid;tert-butyl 4-(2,2-dioxooxathiolane-3-carbonyl)benzoate (CID 162197583) is 4-acetylbenzoic acid;tert-butyl 4-(2,2-dioxooxathiolane-3-carbonyl)benzoate.
What is the SMILES notation for 4-acetylbenzoic acid;tert-butyl 4-(2,2-dioxooxathiolane-3-carbonyl)benzoate?
The canonical SMILES for 4-acetylbenzoic acid;tert-butyl 4-(2,2-dioxooxathiolane-3-carbonyl)benzoate is CC(=O)c1ccc(C(=O)O)cc1.CC(C)(C)OC(=O)c1ccc(C(=O)C2CCOS2(=O)=O)cc1.
What is the InChIKey of 4-acetylbenzoic acid;tert-butyl 4-(2,2-dioxooxathiolane-3-carbonyl)benzoate?
The InChIKey is ZRDQFDRXNAQRFR-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H18O6S.C9H8O3/c1-15(2,3)21-14(17)11-6-4-10(5-7-11)13(16)12-8-9-20-22(12,18)19;1-6(10)7-2-4-8(5-3-7)9(11)12/h4-7,12H,8-9H2,1-3H3;2-5H,1H3,(H,11,12).
What are the key properties of 4-acetylbenzoic acid;tert-butyl 4-(2,2-dioxooxathiolane-3-carbonyl)benzoate?
4-acetylbenzoic acid;tert-butyl 4-(2,2-dioxooxathiolane-3-carbonyl)benzoate has a molecular weight of 490.53 g/mol, XLogP of 3.53, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-acetylbenzoic acid;tert-butyl 4-(2,2-dioxooxathiolane-3-carbonyl)benzoate is sourced from PubChem (CID 162197583), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).