sodium;hydride;octyl naphthalene-1-sulfonate

C18H25NaO3S — CID 173042835

IUPACsodium;hydride;octyl naphthalene-1-sulfonate
SMILESCCCCCCCCOS(=O)(=O)c1cccc2ccccc12.[H-].[Na+]
InChIInChI=1S/C18H24O3S.Na.H/c1-2-3-4-5-6-9-15-21-22(19,20)18-14-10-12-16-11-7-8-13-17(16)18;;/h7-8,10-14H,2-6,9,15H2,1H3;;/q;+1;-1
InChIKeyDLQZPRQQUFMPQB-UHFFFAOYSA-N
MW344.45 g/mol
LogP2.02
Rot. Bonds9

About sodium;hydride;octyl naphthalene-1-sulfonate

sodium;hydride;octyl naphthalene-1-sulfonate (PubChem CID 173042835) has the molecular formula C18H25NaO3S and a molecular weight of 344.45 g/mol. Its IUPAC name is sodium;hydride;octyl naphthalene-1-sulfonate.

Molecular Properties

Compound Namesodium;hydride;octyl naphthalene-1-sulfonate
PubChem CID173042835
Molecular FormulaC18H25NaO3S
Molecular Weight344.45 g/mol
Exact Mass344.14
IUPAC Namesodium;hydride;octyl naphthalene-1-sulfonate
SMILESCCCCCCCCOS(=O)(=O)c1cccc2ccccc12.[H-].[Na+]
InChIInChI=1S/C18H24O3S.Na.H/c1-2-3-4-5-6-9-15-21-22(19,20)18-14-10-12-16-11-7-8-13-17(16)18;;/h7-8,10-14H,2-6,9,15H2,1H3;;/q;+1;-1
InChIKeyDLQZPRQQUFMPQB-UHFFFAOYSA-N
XLogP2.02
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.45
LogP ≤ 52.02
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

calcium;sodium;hydride;nonadecyl naphthalene-1-sulfonate
CID 174802695
calcium;decyl naphthalene-1-sulfonate;hydride
CID 175405341
calcium;dodecyl naphthalene-1-sulfonate;hydride
CID 173445411
tetracosyl naphthalene-1-sulfonate
CID 158617627
CID 160937661
CID 160937661
CID 57352872
CID 57352872
sodium;butyl naphthalene-1-sulfonate;dodecane
CID 159299814
dioctyl naphthalene-1,2-disulfonate
CID 154410963
tridecyl 2-methylbenzenesulfonate
CID 173454644
hexyl 4-hydroxynaphthalene-1-sulfonate
CID 23325951
CID 173257865
CID 173257865
octadecyl 2,3-dimethylbenzenesulfonate
CID 57356383

Frequently Asked Questions

What is the IUPAC name of sodium;hydride;octyl naphthalene-1-sulfonate?
The IUPAC name of sodium;hydride;octyl naphthalene-1-sulfonate (CID 173042835) is sodium;hydride;octyl naphthalene-1-sulfonate.
What is the SMILES notation for sodium;hydride;octyl naphthalene-1-sulfonate?
The canonical SMILES for sodium;hydride;octyl naphthalene-1-sulfonate is CCCCCCCCOS(=O)(=O)c1cccc2ccccc12.[H-].[Na+].
What is the InChIKey of sodium;hydride;octyl naphthalene-1-sulfonate?
The InChIKey is DLQZPRQQUFMPQB-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H24O3S.Na.H/c1-2-3-4-5-6-9-15-21-22(19,20)18-14-10-12-16-11-7-8-13-17(16)18;;/h7-8,10-14H,2-6,9,15H2,1H3;;/q;+1;-1.
What are the key properties of sodium;hydride;octyl naphthalene-1-sulfonate?
sodium;hydride;octyl naphthalene-1-sulfonate has a molecular weight of 344.45 g/mol, XLogP of 2.02, 9 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for sodium;hydride;octyl naphthalene-1-sulfonate is sourced from PubChem (CID 173042835), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).