sodium;4-(3-dicyclohexylphosphanylcyclohexyl)oxybutane-1-sulfonic acid;hydride

C22H42NaO4PS — CID 173057787

IUPACsodium;4-(3-dicyclohexylphosphanylcyclohexyl)oxybutane-1-sulfonic acid;hydride
SMILESO=S(=O)(O)CCCCOC1CCCC(P(C2CCCCC2)C2CCCCC2)C1.[H-].[Na+]
InChIInChI=1S/C22H41O4PS.Na.H/c23-28(24,25)17-8-7-16-26-19-10-9-15-22(18-19)27(20-11-3-1-4-12-20)21-13-5-2-6-14-21;;/h19-22H,1-18H2,(H,23,24,25);;/q;+1;-1
InChIKeyCHFJOUOSVJQZHK-UHFFFAOYSA-N
MW456.61 g/mol
LogP3.25
Rot. Bonds9

About sodium;4-(3-dicyclohexylphosphanylcyclohexyl)oxybutane-1-sulfonic acid;hydride

sodium;4-(3-dicyclohexylphosphanylcyclohexyl)oxybutane-1-sulfonic acid;hydride (PubChem CID 173057787) has the molecular formula C22H42NaO4PS and a molecular weight of 456.61 g/mol. Its IUPAC name is sodium;4-(3-dicyclohexylphosphanylcyclohexyl)oxybutane-1-sulfonic acid;hydride.

Molecular Properties

Compound Namesodium;4-(3-dicyclohexylphosphanylcyclohexyl)oxybutane-1-sulfonic acid;hydride
PubChem CID173057787
Molecular FormulaC22H42NaO4PS
Molecular Weight456.61 g/mol
Exact Mass456.24
IUPAC Namesodium;4-(3-dicyclohexylphosphanylcyclohexyl)oxybutane-1-sulfonic acid;hydride
SMILESO=S(=O)(O)CCCCOC1CCCC(P(C2CCCCC2)C2CCCCC2)C1.[H-].[Na+]
InChIInChI=1S/C22H41O4PS.Na.H/c23-28(24,25)17-8-7-16-26-19-10-9-15-22(18-19)27(20-11-3-1-4-12-20)21-13-5-2-6-14-21;;/h19-22H,1-18H2,(H,23,24,25);;/q;+1;-1
InChIKeyCHFJOUOSVJQZHK-UHFFFAOYSA-N
XLogP3.25
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500456.61
LogP ≤ 53.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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

CID 87329998
CID 87329998
8-cycloheptyloxyoctoxycycloheptane
CID 173292672
sodium;hydride;octadecane-1,18-disulfonic acid
CID 174554044
sodium;decane-1,10-disulfonic acid;hydride
CID 173097800
10-cyclohexyldecane-1-sulfonic acid
CID 150281509
cyclobutane;octadecane-1-sulfonic acid;phosphane
CID 174587240
strontium;hexane-1,6-disulfonic acid;hydride
CID 173065455
octane-1,8-disulfonic acid
CID 18172926
3-(4-methylsulfanyloxycyclohexyl)oxypropane-1-sulfonic acid
CID 140700086
3-tetradecoxycyclohexan-1-ol
CID 173215393
cyclopentylcyclopentane;propane-1,3-disulfonic acid
CID 174762180
5-ethoxypentane-1-sulfonic acid
CID 56995541

Frequently Asked Questions

What is the IUPAC name of sodium;4-(3-dicyclohexylphosphanylcyclohexyl)oxybutane-1-sulfonic acid;hydride?
The IUPAC name of sodium;4-(3-dicyclohexylphosphanylcyclohexyl)oxybutane-1-sulfonic acid;hydride (CID 173057787) is sodium;4-(3-dicyclohexylphosphanylcyclohexyl)oxybutane-1-sulfonic acid;hydride.
What is the SMILES notation for sodium;4-(3-dicyclohexylphosphanylcyclohexyl)oxybutane-1-sulfonic acid;hydride?
The canonical SMILES for sodium;4-(3-dicyclohexylphosphanylcyclohexyl)oxybutane-1-sulfonic acid;hydride is O=S(=O)(O)CCCCOC1CCCC(P(C2CCCCC2)C2CCCCC2)C1.[H-].[Na+].
What is the InChIKey of sodium;4-(3-dicyclohexylphosphanylcyclohexyl)oxybutane-1-sulfonic acid;hydride?
The InChIKey is CHFJOUOSVJQZHK-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H41O4PS.Na.H/c23-28(24,25)17-8-7-16-26-19-10-9-15-22(18-19)27(20-11-3-1-4-12-20)21-13-5-2-6-14-21;;/h19-22H,1-18H2,(H,23,24,25);;/q;+1;-1.
What are the key properties of sodium;4-(3-dicyclohexylphosphanylcyclohexyl)oxybutane-1-sulfonic acid;hydride?
sodium;4-(3-dicyclohexylphosphanylcyclohexyl)oxybutane-1-sulfonic acid;hydride has a molecular weight of 456.61 g/mol, XLogP of 3.25, 9 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for sodium;4-(3-dicyclohexylphosphanylcyclohexyl)oxybutane-1-sulfonic acid;hydride is sourced from PubChem (CID 173057787), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).