sodium 3-[3-[bis(1-adamantyl)phosphanyl]-2-methylpropoxy]propane-1-sulfonate

C27H44NaO4PS — CID 58174783

IUPACsodium 3-[3-[bis(1-adamantyl)phosphanyl]-2-methylpropoxy]propane-1-sulfonate
SMILESCC(COCCCS(=O)(=O)[O-])CP(C12CC3CC(CC(C3)C1)C2)C12CC3CC(CC(C3)C1)C2.[Na+]
InChIInChI=1S/C27H45O4PS.Na/c1-19(17-31-3-2-4-33(28,29)30)18-32(26-11-20-5-21(12-26)7-22(6-20)13-26)27-14-23-8-24(15-27)10-25(9-23)16-27;/h19-25H,2-18H2,1H3,(H,28,29,30);/q;+1/p-1
InChIKeyWTJQNBKQZGSFLS-UHFFFAOYSA-M
MW518.68 g/mol
LogP3.00
Rot. Bonds10

About sodium 3-[3-[bis(1-adamantyl)phosphanyl]-2-methylpropoxy]propane-1-sulfonate

sodium 3-[3-[bis(1-adamantyl)phosphanyl]-2-methylpropoxy]propane-1-sulfonate (PubChem CID 58174783) has the molecular formula C27H44NaO4PS and a molecular weight of 518.68 g/mol. Its IUPAC name is sodium 3-[3-[bis(1-adamantyl)phosphanyl]-2-methylpropoxy]propane-1-sulfonate.

Molecular Properties

Compound Namesodium 3-[3-[bis(1-adamantyl)phosphanyl]-2-methylpropoxy]propane-1-sulfonate
PubChem CID58174783
Molecular FormulaC27H44NaO4PS
Molecular Weight518.68 g/mol
Exact Mass518.26
IUPAC Namesodium 3-[3-[bis(1-adamantyl)phosphanyl]-2-methylpropoxy]propane-1-sulfonate
SMILESCC(COCCCS(=O)(=O)[O-])CP(C12CC3CC(CC(C3)C1)C2)C12CC3CC(CC(C3)C1)C2.[Na+]
InChIInChI=1S/C27H45O4PS.Na/c1-19(17-31-3-2-4-33(28,29)30)18-32(26-11-20-5-21(12-26)7-22(6-20)13-26)27-14-23-8-24(15-27)10-25(9-23)16-27;/h19-25H,2-18H2,1H3,(H,28,29,30);/q;+1/p-1
InChIKeyWTJQNBKQZGSFLS-UHFFFAOYSA-M
XLogP3.00
TPSA66.43 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500518.68
LogP ≤ 53.00
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(2S)-3-[bis(1-adamantyl)phosphanyl]-2-methylpropanenitrile
CID 11314683
sodium 4-ethoxybutane-1-sulfonate
CID 58922096
3-(1-adamantyl)-3-oxopropane-1-sulfonate
CID 156663669
2-(1-adamantylsulfonyl)ethanesulfonate
CID 156663629
8-(1-adamantyloxy)-7,7-dimethyl-6,8-dioxooctane-1-sulfonate
CID 155764704
sodium 3-(4-methylsulfonylcyclohexyl)oxypropane-1-sulfonate
CID 140700101
sodium;methane;2-(2-methylbutoxy)ethyl sulfate
CID 161331951
sodium 3-(1-adamantylcarbamoylamino)propane-1-sulfonate
CID 23687463
3-prop-2-enoxypropane-1-sulfonate
CID 3556888
bis(1-adamantyl)-butylphosphane;hydrobromide
CID 153370159
sodium 4-(2-octadecoxyethoxy)butane-1-sulfonate
CID 153455572
heptasodium;4-[[36,37,38,39,40,41,42,43,44,45,46,47,48,49-tetradecahydroxy-10,15,20,25,30,35-hexakis(4-sulfonatobutoxymethyl)-2,4,7,9,12,14,17,19,22,24,27,29,32,34-tetradecaoxaoctacyclo[31.2.2.23,6.28,11.213,16.218,21.223,26.228,31]nonatetracontan-5-yl]methoxy]butane-1-sulfonate
CID 171699841

Frequently Asked Questions

What is the IUPAC name of sodium 3-[3-[bis(1-adamantyl)phosphanyl]-2-methylpropoxy]propane-1-sulfonate?
The IUPAC name of sodium 3-[3-[bis(1-adamantyl)phosphanyl]-2-methylpropoxy]propane-1-sulfonate (CID 58174783) is sodium 3-[3-[bis(1-adamantyl)phosphanyl]-2-methylpropoxy]propane-1-sulfonate.
What is the SMILES notation for sodium 3-[3-[bis(1-adamantyl)phosphanyl]-2-methylpropoxy]propane-1-sulfonate?
The canonical SMILES for sodium 3-[3-[bis(1-adamantyl)phosphanyl]-2-methylpropoxy]propane-1-sulfonate is CC(COCCCS(=O)(=O)[O-])CP(C12CC3CC(CC(C3)C1)C2)C12CC3CC(CC(C3)C1)C2.[Na+].
What is the InChIKey of sodium 3-[3-[bis(1-adamantyl)phosphanyl]-2-methylpropoxy]propane-1-sulfonate?
The InChIKey is WTJQNBKQZGSFLS-UHFFFAOYSA-M. The full InChI is InChI=1S/C27H45O4PS.Na/c1-19(17-31-3-2-4-33(28,29)30)18-32(26-11-20-5-21(12-26)7-22(6-20)13-26)27-14-23-8-24(15-27)10-25(9-23)16-27;/h19-25H,2-18H2,1H3,(H,28,29,30);/q;+1/p-1.
What are the key properties of sodium 3-[3-[bis(1-adamantyl)phosphanyl]-2-methylpropoxy]propane-1-sulfonate?
sodium 3-[3-[bis(1-adamantyl)phosphanyl]-2-methylpropoxy]propane-1-sulfonate has a molecular weight of 518.68 g/mol, XLogP of 3.00, 10 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for sodium 3-[3-[bis(1-adamantyl)phosphanyl]-2-methylpropoxy]propane-1-sulfonate is sourced from PubChem (CID 58174783), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).