sodium;hydride;(4-nonylphenyl) propane-1-sulfonate

C18H31NaO3S — CID 175247982

IUPACsodium;hydride;(4-nonylphenyl) propane-1-sulfonate
SMILESCCCCCCCCCc1ccc(OS(=O)(=O)CCC)cc1.[H-].[Na+]
InChIInChI=1S/C18H30O3S.Na.H/c1-3-5-6-7-8-9-10-11-17-12-14-18(15-13-17)21-22(19,20)16-4-2;;/h12-15H,3-11,16H2,1-2H3;;/q;+1;-1
InChIKeyJZMDAHAMUFJSTN-UHFFFAOYSA-N
MW350.50 g/mol
LogP2.21
Rot. Bonds12

About sodium;hydride;(4-nonylphenyl) propane-1-sulfonate

sodium;hydride;(4-nonylphenyl) propane-1-sulfonate (PubChem CID 175247982) has the molecular formula C18H31NaO3S and a molecular weight of 350.50 g/mol. Its IUPAC name is sodium;hydride;(4-nonylphenyl) propane-1-sulfonate.

Molecular Properties

Compound Namesodium;hydride;(4-nonylphenyl) propane-1-sulfonate
PubChem CID175247982
Molecular FormulaC18H31NaO3S
Molecular Weight350.50 g/mol
Exact Mass350.19
IUPAC Namesodium;hydride;(4-nonylphenyl) propane-1-sulfonate
SMILESCCCCCCCCCc1ccc(OS(=O)(=O)CCC)cc1.[H-].[Na+]
InChIInChI=1S/C18H30O3S.Na.H/c1-3-5-6-7-8-9-10-11-17-12-14-18(15-13-17)21-22(19,20)16-4-2;;/h12-15H,3-11,16H2,1-2H3;;/q;+1;-1
InChIKeyJZMDAHAMUFJSTN-UHFFFAOYSA-N
XLogP2.21
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds12
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.50
LogP ≤ 52.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

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Related Compounds

(4-nonylphenyl) hydrogen sulfate
CID 18186063
bis(4-pentylphenyl) sulfate
CID 69378529
[4-(6-phenylhexoxy)phenyl] propane-1-sulfonate
CID 22073315
(4-hexadecylphenyl) sulfamate
CID 10596981
(4-butylphenyl) 4-methylsulfonylbutane-1-sulfonate
CID 166272015
1-tetracosyl-4-(4-tetracosylphenoxy)benzene
CID 57157299
(4-methylphenyl) decane-1-sulfonate
CID 87380183
sodium 2-(4-octylphenoxy)ethanesulfonate
CID 22947527
sodium;hydride;2-[2-(4-octylphenoxy)ethoxy]ethyl ethanesulfonate
CID 173317917
(4-butylphenyl) sulfate
CID 59815367
2-(4-octylphenoxy)ethyl ethanesulfonate
CID 57186582
sodium;hydride;(4-pentylphenyl) formate
CID 174654001

Frequently Asked Questions

What is the IUPAC name of sodium;hydride;(4-nonylphenyl) propane-1-sulfonate?
The IUPAC name of sodium;hydride;(4-nonylphenyl) propane-1-sulfonate (CID 175247982) is sodium;hydride;(4-nonylphenyl) propane-1-sulfonate.
What is the SMILES notation for sodium;hydride;(4-nonylphenyl) propane-1-sulfonate?
The canonical SMILES for sodium;hydride;(4-nonylphenyl) propane-1-sulfonate is CCCCCCCCCc1ccc(OS(=O)(=O)CCC)cc1.[H-].[Na+].
What is the InChIKey of sodium;hydride;(4-nonylphenyl) propane-1-sulfonate?
The InChIKey is JZMDAHAMUFJSTN-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H30O3S.Na.H/c1-3-5-6-7-8-9-10-11-17-12-14-18(15-13-17)21-22(19,20)16-4-2;;/h12-15H,3-11,16H2,1-2H3;;/q;+1;-1.
What are the key properties of sodium;hydride;(4-nonylphenyl) propane-1-sulfonate?
sodium;hydride;(4-nonylphenyl) propane-1-sulfonate has a molecular weight of 350.50 g/mol, XLogP of 2.21, 12 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for sodium;hydride;(4-nonylphenyl) propane-1-sulfonate is sourced from PubChem (CID 175247982), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).