2-(1-adamantyl)-4-bromobenzenesulfonic acid

C16H19BrO3S — CID 91532287

IUPAC2-(1-adamantyl)-4-bromobenzenesulfonic acid
SMILESO=S(=O)(O)c1ccc(Br)cc1C12CC3CC(CC(C3)C1)C2
InChIInChI=1S/C16H19BrO3S/c17-13-1-2-15(21(18,19)20)14(6-13)16-7-10-3-11(8-16)5-12(4-10)9-16/h1-2,6,10-12H,3-5,7-9H2,(H,18,19,20)
InChIKeyPCSQSWVSLQPPIE-UHFFFAOYSA-N
MW371.30 g/mol
LogP4.16
Rot. Bonds2

About 2-(1-adamantyl)-4-bromobenzenesulfonic acid

2-(1-adamantyl)-4-bromobenzenesulfonic acid (PubChem CID 91532287) has the molecular formula C16H19BrO3S and a molecular weight of 371.30 g/mol. Its IUPAC name is 2-(1-adamantyl)-4-bromobenzenesulfonic acid.

Molecular Properties

Compound Name2-(1-adamantyl)-4-bromobenzenesulfonic acid
PubChem CID91532287
Molecular FormulaC16H19BrO3S
Molecular Weight371.30 g/mol
Exact Mass370.02
IUPAC Name2-(1-adamantyl)-4-bromobenzenesulfonic acid
SMILESO=S(=O)(O)c1ccc(Br)cc1C12CC3CC(CC(C3)C1)C2
InChIInChI=1S/C16H19BrO3S/c17-13-1-2-15(21(18,19)20)14(6-13)16-7-10-3-11(8-16)5-12(4-10)9-16/h1-2,6,10-12H,3-5,7-9H2,(H,18,19,20)
InChIKeyPCSQSWVSLQPPIE-UHFFFAOYSA-N
XLogP4.16
TPSA54.37 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500371.30
LogP ≤ 54.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-(1-adamantyl)-4-bromobenzenesulfonic acid?
The IUPAC name of 2-(1-adamantyl)-4-bromobenzenesulfonic acid (CID 91532287) is 2-(1-adamantyl)-4-bromobenzenesulfonic acid.
What is the SMILES notation for 2-(1-adamantyl)-4-bromobenzenesulfonic acid?
The canonical SMILES for 2-(1-adamantyl)-4-bromobenzenesulfonic acid is O=S(=O)(O)c1ccc(Br)cc1C12CC3CC(CC(C3)C1)C2.
What is the InChIKey of 2-(1-adamantyl)-4-bromobenzenesulfonic acid?
The InChIKey is PCSQSWVSLQPPIE-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19BrO3S/c17-13-1-2-15(21(18,19)20)14(6-13)16-7-10-3-11(8-16)5-12(4-10)9-16/h1-2,6,10-12H,3-5,7-9H2,(H,18,19,20).
What are the key properties of 2-(1-adamantyl)-4-bromobenzenesulfonic acid?
2-(1-adamantyl)-4-bromobenzenesulfonic acid has a molecular weight of 371.30 g/mol, XLogP of 4.16, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1-adamantyl)-4-bromobenzenesulfonic acid is sourced from PubChem (CID 91532287), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).