sodium 4-[bis(1-adamantyl)phosphorylmethyl]benzenesulfonate

C27H36NaO4PS — CID 129318074

IUPACsodium 4-[bis(1-adamantyl)phosphorylmethyl]benzenesulfonate
SMILESO=P(Cc1ccc(S(=O)(=O)[O-])cc1)(C12CC3CC(CC(C3)C1)C2)C12CC3CC(CC(C3)C1)C2.[Na+]
InChIInChI=1S/C27H37O4PS.Na/c28-32(17-18-1-3-25(4-2-18)33(29,30)31,26-11-19-5-20(12-26)7-21(6-19)13-26)27-14-22-8-23(15-27)10-24(9-22)16-27;/h1-4,19-24H,5-17H2,(H,29,30,31);/q;+1/p-1
InChIKeyJSLSMQUQNQFRHW-UHFFFAOYSA-M
MW510.61 g/mol
LogP3.40
Rot. Bonds5

About sodium 4-[bis(1-adamantyl)phosphorylmethyl]benzenesulfonate

sodium 4-[bis(1-adamantyl)phosphorylmethyl]benzenesulfonate (PubChem CID 129318074) has the molecular formula C27H36NaO4PS and a molecular weight of 510.61 g/mol. Its IUPAC name is sodium 4-[bis(1-adamantyl)phosphorylmethyl]benzenesulfonate.

Molecular Properties

Compound Namesodium 4-[bis(1-adamantyl)phosphorylmethyl]benzenesulfonate
PubChem CID129318074
Molecular FormulaC27H36NaO4PS
Molecular Weight510.61 g/mol
Exact Mass510.20
IUPAC Namesodium 4-[bis(1-adamantyl)phosphorylmethyl]benzenesulfonate
SMILESO=P(Cc1ccc(S(=O)(=O)[O-])cc1)(C12CC3CC(CC(C3)C1)C2)C12CC3CC(CC(C3)C1)C2.[Na+]
InChIInChI=1S/C27H37O4PS.Na/c28-32(17-18-1-3-25(4-2-18)33(29,30)31,26-11-19-5-20(12-26)7-21(6-19)13-26)27-14-22-8-23(15-27)10-24(9-22)16-27;/h1-4,19-24H,5-17H2,(H,29,30,31);/q;+1/p-1
InChIKeyJSLSMQUQNQFRHW-UHFFFAOYSA-M
XLogP3.40
TPSA74.27 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500510.61
LogP ≤ 53.40
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of sodium 4-[bis(1-adamantyl)phosphorylmethyl]benzenesulfonate?
The IUPAC name of sodium 4-[bis(1-adamantyl)phosphorylmethyl]benzenesulfonate (CID 129318074) is sodium 4-[bis(1-adamantyl)phosphorylmethyl]benzenesulfonate.
What is the SMILES notation for sodium 4-[bis(1-adamantyl)phosphorylmethyl]benzenesulfonate?
The canonical SMILES for sodium 4-[bis(1-adamantyl)phosphorylmethyl]benzenesulfonate is O=P(Cc1ccc(S(=O)(=O)[O-])cc1)(C12CC3CC(CC(C3)C1)C2)C12CC3CC(CC(C3)C1)C2.[Na+].
What is the InChIKey of sodium 4-[bis(1-adamantyl)phosphorylmethyl]benzenesulfonate?
The InChIKey is JSLSMQUQNQFRHW-UHFFFAOYSA-M. The full InChI is InChI=1S/C27H37O4PS.Na/c28-32(17-18-1-3-25(4-2-18)33(29,30)31,26-11-19-5-20(12-26)7-21(6-19)13-26)27-14-22-8-23(15-27)10-24(9-22)16-27;/h1-4,19-24H,5-17H2,(H,29,30,31);/q;+1/p-1.
What are the key properties of sodium 4-[bis(1-adamantyl)phosphorylmethyl]benzenesulfonate?
sodium 4-[bis(1-adamantyl)phosphorylmethyl]benzenesulfonate has a molecular weight of 510.61 g/mol, XLogP of 3.40, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for sodium 4-[bis(1-adamantyl)phosphorylmethyl]benzenesulfonate is sourced from PubChem (CID 129318074), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).