sodium 4-(dicyclohexylphosphorylmethyl)benzenesulfonate

C19H28NaO4PS — CID 129318076

IUPACsodium 4-(dicyclohexylphosphorylmethyl)benzenesulfonate
SMILESO=P(Cc1ccc(S(=O)(=O)[O-])cc1)(C1CCCCC1)C1CCCCC1.[Na+]
InChIInChI=1S/C19H29O4PS.Na/c20-24(17-7-3-1-4-8-17,18-9-5-2-6-10-18)15-16-11-13-19(14-12-16)25(21,22)23;/h11-14,17-18H,1-10,15H2,(H,21,22,23);/q;+1/p-1
InChIKeyOSYMIHUHCNWQLD-UHFFFAOYSA-M
MW406.46 g/mol
LogP2.12
Rot. Bonds5

About sodium 4-(dicyclohexylphosphorylmethyl)benzenesulfonate

sodium 4-(dicyclohexylphosphorylmethyl)benzenesulfonate (PubChem CID 129318076) has the molecular formula C19H28NaO4PS and a molecular weight of 406.46 g/mol. Its IUPAC name is sodium 4-(dicyclohexylphosphorylmethyl)benzenesulfonate.

Molecular Properties

Compound Namesodium 4-(dicyclohexylphosphorylmethyl)benzenesulfonate
PubChem CID129318076
Molecular FormulaC19H28NaO4PS
Molecular Weight406.46 g/mol
Exact Mass406.13
IUPAC Namesodium 4-(dicyclohexylphosphorylmethyl)benzenesulfonate
SMILESO=P(Cc1ccc(S(=O)(=O)[O-])cc1)(C1CCCCC1)C1CCCCC1.[Na+]
InChIInChI=1S/C19H29O4PS.Na/c20-24(17-7-3-1-4-8-17,18-9-5-2-6-10-18)15-16-11-13-19(14-12-16)25(21,22)23;/h11-14,17-18H,1-10,15H2,(H,21,22,23);/q;+1/p-1
InChIKeyOSYMIHUHCNWQLD-UHFFFAOYSA-M
XLogP2.12
TPSA74.27 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.46
LogP ≤ 52.12
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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Related Compounds

sodium 4-[bis(1-adamantyl)phosphorylmethyl]benzenesulfonate
CID 129318074
sodium 4-(chloromethyl)benzenesulfonate
CID 23576659
trisodium;4-[bis[(4-sulfonatophenyl)methyl]phosphanylmethyl]benzenesulfonate
CID 101013215
bis(4-methylbenzenesulfonate);9-[2-(9-phosphoniabicyclo[3.3.1]nonan-9-yl)ethyl]-9-phosphoniabicyclo[3.3.1]nonane
CID 10876046
4-[2-[(4-ethenylphenyl)methoxy]cyclohexyl]oxybenzenesulfonate
CID 140670033
calcium bis(4-ethylbenzenesulfonate)
CID 87263292
disodium;4-(4-sulfonatophenyl)sulfonylbenzenesulfonate
CID 167311689
disodium;4-[4-(4-sulfonatophenyl)phenyl]benzenesulfonate
CID 139048064
sodium 4-(3-methylbutyl)benzenesulfonate
CID 23686331
sodium 4-(3-bromopropyl)benzenesulfonate
CID 87826363
sodium 4-pentatetracontylbenzenesulfonate
CID 101306653
sodium 6-ethylnaphthalene-2-sulfonate
CID 101315129

Frequently Asked Questions

What is the IUPAC name of sodium 4-(dicyclohexylphosphorylmethyl)benzenesulfonate?
The IUPAC name of sodium 4-(dicyclohexylphosphorylmethyl)benzenesulfonate (CID 129318076) is sodium 4-(dicyclohexylphosphorylmethyl)benzenesulfonate.
What is the SMILES notation for sodium 4-(dicyclohexylphosphorylmethyl)benzenesulfonate?
The canonical SMILES for sodium 4-(dicyclohexylphosphorylmethyl)benzenesulfonate is O=P(Cc1ccc(S(=O)(=O)[O-])cc1)(C1CCCCC1)C1CCCCC1.[Na+].
What is the InChIKey of sodium 4-(dicyclohexylphosphorylmethyl)benzenesulfonate?
The InChIKey is OSYMIHUHCNWQLD-UHFFFAOYSA-M. The full InChI is InChI=1S/C19H29O4PS.Na/c20-24(17-7-3-1-4-8-17,18-9-5-2-6-10-18)15-16-11-13-19(14-12-16)25(21,22)23;/h11-14,17-18H,1-10,15H2,(H,21,22,23);/q;+1/p-1.
What are the key properties of sodium 4-(dicyclohexylphosphorylmethyl)benzenesulfonate?
sodium 4-(dicyclohexylphosphorylmethyl)benzenesulfonate has a molecular weight of 406.46 g/mol, XLogP of 2.12, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for sodium 4-(dicyclohexylphosphorylmethyl)benzenesulfonate is sourced from PubChem (CID 129318076), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).