2-adamantyl 4-(trifluoromethyl)benzenesulfonate

C17H19F3O3S — CID 59189162

IUPAC2-adamantyl 4-(trifluoromethyl)benzenesulfonate
SMILESO=S(=O)(OC1C2CC3CC(C2)CC1C3)c1ccc(C(F)(F)F)cc1
InChIInChI=1S/C17H19F3O3S/c18-17(19,20)14-1-3-15(4-2-14)24(21,22)23-16-12-6-10-5-11(8-12)9-13(16)7-10/h1-4,10-13,16H,5-9H2
InChIKeyMQTAXYNKTFOHMK-UHFFFAOYSA-N
MW360.40 g/mol
LogP4.24
Rot. Bonds3

About 2-adamantyl 4-(trifluoromethyl)benzenesulfonate

2-adamantyl 4-(trifluoromethyl)benzenesulfonate (PubChem CID 59189162) has the molecular formula C17H19F3O3S and a molecular weight of 360.40 g/mol. Its IUPAC name is 2-adamantyl 4-(trifluoromethyl)benzenesulfonate.

Molecular Properties

Compound Name2-adamantyl 4-(trifluoromethyl)benzenesulfonate
PubChem CID59189162
Molecular FormulaC17H19F3O3S
Molecular Weight360.40 g/mol
Exact Mass360.10
IUPAC Name2-adamantyl 4-(trifluoromethyl)benzenesulfonate
SMILESO=S(=O)(OC1C2CC3CC(C2)CC1C3)c1ccc(C(F)(F)F)cc1
InChIInChI=1S/C17H19F3O3S/c18-17(19,20)14-1-3-15(4-2-14)24(21,22)23-16-12-6-10-5-11(8-12)9-13(16)7-10/h1-4,10-13,16H,5-9H2
InChIKeyMQTAXYNKTFOHMK-UHFFFAOYSA-N
XLogP4.24
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500360.40
LogP ≤ 54.24
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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-adamantyl 4-(trifluoromethyl)benzenesulfonate?
The IUPAC name of 2-adamantyl 4-(trifluoromethyl)benzenesulfonate (CID 59189162) is 2-adamantyl 4-(trifluoromethyl)benzenesulfonate.
What is the SMILES notation for 2-adamantyl 4-(trifluoromethyl)benzenesulfonate?
The canonical SMILES for 2-adamantyl 4-(trifluoromethyl)benzenesulfonate is O=S(=O)(OC1C2CC3CC(C2)CC1C3)c1ccc(C(F)(F)F)cc1.
What is the InChIKey of 2-adamantyl 4-(trifluoromethyl)benzenesulfonate?
The InChIKey is MQTAXYNKTFOHMK-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H19F3O3S/c18-17(19,20)14-1-3-15(4-2-14)24(21,22)23-16-12-6-10-5-11(8-12)9-13(16)7-10/h1-4,10-13,16H,5-9H2.
What are the key properties of 2-adamantyl 4-(trifluoromethyl)benzenesulfonate?
2-adamantyl 4-(trifluoromethyl)benzenesulfonate has a molecular weight of 360.40 g/mol, XLogP of 4.24, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-adamantyl 4-(trifluoromethyl)benzenesulfonate is sourced from PubChem (CID 59189162), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).