2-adamantyl 4-methylbenzenesulfonate

C17H22O3S — CID 12601425

IUPAC2-adamantyl 4-methylbenzenesulfonate
SMILESCc1ccc(S(=O)(=O)OC2C3CC4CC(C3)CC2C4)cc1
InChIInChI=1S/C17H22O3S/c1-11-2-4-16(5-3-11)21(18,19)20-17-14-7-12-6-13(9-14)10-15(17)8-12/h2-5,12-15,17H,6-10H2,1H3
InChIKeyZPPNNAJFDPSVGP-UHFFFAOYSA-N
MW306.43 g/mol
LogP3.53
Rot. Bonds3

About 2-adamantyl 4-methylbenzenesulfonate

2-adamantyl 4-methylbenzenesulfonate (PubChem CID 12601425) has the molecular formula C17H22O3S and a molecular weight of 306.43 g/mol. Its IUPAC name is 2-adamantyl 4-methylbenzenesulfonate.

Molecular Properties

Compound Name2-adamantyl 4-methylbenzenesulfonate
PubChem CID12601425
Molecular FormulaC17H22O3S
Molecular Weight306.43 g/mol
Exact Mass306.13
IUPAC Name2-adamantyl 4-methylbenzenesulfonate
SMILESCc1ccc(S(=O)(=O)OC2C3CC4CC(C3)CC2C4)cc1
InChIInChI=1S/C17H22O3S/c1-11-2-4-16(5-3-11)21(18,19)20-17-14-7-12-6-13(9-14)10-15(17)8-12/h2-5,12-15,17H,6-10H2,1H3
InChIKeyZPPNNAJFDPSVGP-UHFFFAOYSA-N
XLogP3.53
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.43
LogP ≤ 53.53
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-methylbenzenesulfonate?
The IUPAC name of 2-adamantyl 4-methylbenzenesulfonate (CID 12601425) is 2-adamantyl 4-methylbenzenesulfonate.
What is the SMILES notation for 2-adamantyl 4-methylbenzenesulfonate?
The canonical SMILES for 2-adamantyl 4-methylbenzenesulfonate is Cc1ccc(S(=O)(=O)OC2C3CC4CC(C3)CC2C4)cc1.
What is the InChIKey of 2-adamantyl 4-methylbenzenesulfonate?
The InChIKey is ZPPNNAJFDPSVGP-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H22O3S/c1-11-2-4-16(5-3-11)21(18,19)20-17-14-7-12-6-13(9-14)10-15(17)8-12/h2-5,12-15,17H,6-10H2,1H3.
What are the key properties of 2-adamantyl 4-methylbenzenesulfonate?
2-adamantyl 4-methylbenzenesulfonate has a molecular weight of 306.43 g/mol, XLogP of 3.53, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-adamantyl 4-methylbenzenesulfonate is sourced from PubChem (CID 12601425), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).