2-(2-adamantyloxysulfonyl)benzoic acid

C17H20O5S — CID 87751420

IUPAC2-(2-adamantyloxysulfonyl)benzoic acid
SMILESO=C(O)c1ccccc1S(=O)(=O)OC1C2CC3CC(C2)CC1C3
InChIInChI=1S/C17H20O5S/c18-17(19)14-3-1-2-4-15(14)23(20,21)22-16-12-6-10-5-11(8-12)9-13(16)7-10/h1-4,10-13,16H,5-9H2,(H,18,19)
InChIKeyATZWXPSZAZBBTD-UHFFFAOYSA-N
MW336.41 g/mol
LogP2.91
Rot. Bonds4

About 2-(2-adamantyloxysulfonyl)benzoic acid

2-(2-adamantyloxysulfonyl)benzoic acid (PubChem CID 87751420) has the molecular formula C17H20O5S and a molecular weight of 336.41 g/mol. Its IUPAC name is 2-(2-adamantyloxysulfonyl)benzoic acid.

Molecular Properties

Compound Name2-(2-adamantyloxysulfonyl)benzoic acid
PubChem CID87751420
Molecular FormulaC17H20O5S
Molecular Weight336.41 g/mol
Exact Mass336.10
IUPAC Name2-(2-adamantyloxysulfonyl)benzoic acid
SMILESO=C(O)c1ccccc1S(=O)(=O)OC1C2CC3CC(C2)CC1C3
InChIInChI=1S/C17H20O5S/c18-17(19)14-3-1-2-4-15(14)23(20,21)22-16-12-6-10-5-11(8-12)9-13(16)7-10/h1-4,10-13,16H,5-9H2,(H,18,19)
InChIKeyATZWXPSZAZBBTD-UHFFFAOYSA-N
XLogP2.91
TPSA80.67 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.41
LogP ≤ 52.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-(2-adamantyloxysulfonyl)benzoic acid?
The IUPAC name of 2-(2-adamantyloxysulfonyl)benzoic acid (CID 87751420) is 2-(2-adamantyloxysulfonyl)benzoic acid.
What is the SMILES notation for 2-(2-adamantyloxysulfonyl)benzoic acid?
The canonical SMILES for 2-(2-adamantyloxysulfonyl)benzoic acid is O=C(O)c1ccccc1S(=O)(=O)OC1C2CC3CC(C2)CC1C3.
What is the InChIKey of 2-(2-adamantyloxysulfonyl)benzoic acid?
The InChIKey is ATZWXPSZAZBBTD-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H20O5S/c18-17(19)14-3-1-2-4-15(14)23(20,21)22-16-12-6-10-5-11(8-12)9-13(16)7-10/h1-4,10-13,16H,5-9H2,(H,18,19).
What are the key properties of 2-(2-adamantyloxysulfonyl)benzoic acid?
2-(2-adamantyloxysulfonyl)benzoic acid has a molecular weight of 336.41 g/mol, XLogP of 2.91, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-adamantyloxysulfonyl)benzoic acid is sourced from PubChem (CID 87751420), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).