3-[(4-oxo-1-adamantyl)oxycarbonyl]benzenesulfonic acid

C17H18O6S — CID 90246339

IUPAC3-[(4-oxo-1-adamantyl)oxycarbonyl]benzenesulfonic acid
SMILESO=C(OC12CC3CC(C1)C(=O)C(C3)C2)c1cccc(S(=O)(=O)O)c1
InChIInChI=1S/C17H18O6S/c18-15-12-4-10-5-13(15)9-17(7-10,8-12)23-16(19)11-2-1-3-14(6-11)24(20,21)22/h1-3,6,10,12-13H,4-5,7-9H2,(H,20,21,22)
InChIKeyZCACGZNVUFICLX-UHFFFAOYSA-N
MW350.39 g/mol
LogP2.24
Rot. Bonds3

About 3-[(4-oxo-1-adamantyl)oxycarbonyl]benzenesulfonic acid

3-[(4-oxo-1-adamantyl)oxycarbonyl]benzenesulfonic acid (PubChem CID 90246339) has the molecular formula C17H18O6S and a molecular weight of 350.39 g/mol. Its IUPAC name is 3-[(4-oxo-1-adamantyl)oxycarbonyl]benzenesulfonic acid.

Molecular Properties

Compound Name3-[(4-oxo-1-adamantyl)oxycarbonyl]benzenesulfonic acid
PubChem CID90246339
Molecular FormulaC17H18O6S
Molecular Weight350.39 g/mol
Exact Mass350.08
IUPAC Name3-[(4-oxo-1-adamantyl)oxycarbonyl]benzenesulfonic acid
SMILESO=C(OC12CC3CC(C1)C(=O)C(C3)C2)c1cccc(S(=O)(=O)O)c1
InChIInChI=1S/C17H18O6S/c18-15-12-4-10-5-13(15)9-17(7-10,8-12)23-16(19)11-2-1-3-14(6-11)24(20,21)22/h1-3,6,10,12-13H,4-5,7-9H2,(H,20,21,22)
InChIKeyZCACGZNVUFICLX-UHFFFAOYSA-N
XLogP2.24
TPSA97.74 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.39
LogP ≤ 52.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

(4-oxo-1-adamantyl) pyridine-3-carboxylate
CID 14494833
1-adamantyl benzoate
CID 2753105
3-(1-ethylcyclohexyl)oxycarbonylbenzenesulfonic acid
CID 174249446
CID 87378552
CID 87378552
1-adamantyl quinoline-6-carboxylate
CID 22136372
3-(2-oxooxolan-3-yl)oxycarbonylbenzenesulfonic acid
CID 90246272
(4-oxo-1-adamantyl) 2-[bis[[1,1-difluoro-2-oxo-2-[(4-oxo-1-adamantyl)oxy]ethyl]sulfonyl]methylsulfonyl]-2,2-difluoroacetate
CID 58122767
(4-oxo-1-adamantyl) 2-amino-2,2-diiodoacetate
CID 163577705
potassium;hydride;3-sulfobenzoic acid
CID 172995739
sodium;hydride;3-sulfobenzoic acid
CID 172995778
3-propanoylbenzenesulfonic acid
CID 148597255
2,4-dioxo-4-[(4-oxo-1-adamantyl)oxy]butanoic acid
CID 164747378

Frequently Asked Questions

What is the IUPAC name of 3-[(4-oxo-1-adamantyl)oxycarbonyl]benzenesulfonic acid?
The IUPAC name of 3-[(4-oxo-1-adamantyl)oxycarbonyl]benzenesulfonic acid (CID 90246339) is 3-[(4-oxo-1-adamantyl)oxycarbonyl]benzenesulfonic acid.
What is the SMILES notation for 3-[(4-oxo-1-adamantyl)oxycarbonyl]benzenesulfonic acid?
The canonical SMILES for 3-[(4-oxo-1-adamantyl)oxycarbonyl]benzenesulfonic acid is O=C(OC12CC3CC(C1)C(=O)C(C3)C2)c1cccc(S(=O)(=O)O)c1.
What is the InChIKey of 3-[(4-oxo-1-adamantyl)oxycarbonyl]benzenesulfonic acid?
The InChIKey is ZCACGZNVUFICLX-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18O6S/c18-15-12-4-10-5-13(15)9-17(7-10,8-12)23-16(19)11-2-1-3-14(6-11)24(20,21)22/h1-3,6,10,12-13H,4-5,7-9H2,(H,20,21,22).
What are the key properties of 3-[(4-oxo-1-adamantyl)oxycarbonyl]benzenesulfonic acid?
3-[(4-oxo-1-adamantyl)oxycarbonyl]benzenesulfonic acid has a molecular weight of 350.39 g/mol, XLogP of 2.24, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(4-oxo-1-adamantyl)oxycarbonyl]benzenesulfonic acid is sourced from PubChem (CID 90246339), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).