naphthalen-1-yl pentane-1-sulfonate;neodymium

C15H18NdO3S — CID 174595330

IUPACnaphthalen-1-yl pentane-1-sulfonate;neodymium
SMILESCCCCCS(=O)(=O)Oc1cccc2ccccc12.[Nd]
InChIInChI=1S/C15H18O3S.Nd/c1-2-3-6-12-19(16,17)18-15-11-7-9-13-8-4-5-10-14(13)15;/h4-5,7-11H,2-3,6,12H2,1H3;
InChIKeySRVVNOQVMIVRIH-UHFFFAOYSA-N
MW422.61 g/mol
LogP3.74
Rot. Bonds6

About naphthalen-1-yl pentane-1-sulfonate;neodymium

naphthalen-1-yl pentane-1-sulfonate;neodymium (PubChem CID 174595330) has the molecular formula C15H18NdO3S and a molecular weight of 422.61 g/mol. Its IUPAC name is naphthalen-1-yl pentane-1-sulfonate;neodymium.

Molecular Properties

Compound Namenaphthalen-1-yl pentane-1-sulfonate;neodymium
PubChem CID174595330
Molecular FormulaC15H18NdO3S
Molecular Weight422.61 g/mol
Exact Mass420.01
IUPAC Namenaphthalen-1-yl pentane-1-sulfonate;neodymium
SMILESCCCCCS(=O)(=O)Oc1cccc2ccccc12.[Nd]
InChIInChI=1S/C15H18O3S.Nd/c1-2-3-6-12-19(16,17)18-15-11-7-9-13-8-4-5-10-14(13)15;/h4-5,7-11H,2-3,6,12H2,1H3;
InChIKeySRVVNOQVMIVRIH-UHFFFAOYSA-N
XLogP3.74
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.61
LogP ≤ 53.74
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

naphthalen-1-yl pentadecane-1-sulfonate
CID 87678108
calcium;hydride;naphthalen-1-yl dodecane-1-sulfonate
CID 174591731
(6,7-dihydroxynaphthalen-1-yl) pentane-1-sulfonate
CID 174485461
(7-dodecylnaphthalen-1-yl) dodecane-1-sulfonate
CID 88656179
butyl naphthalen-1-yl sulfate
CID 154488689
naphthalen-1-yl sulfamate
CID 25056076
phenyl dodecane-1-sulfonate;titanium
CID 174899934
1-butoxynaphthalene
CID 13262700
1-fluorosulfonyloxynaphthalene
CID 14897549
1-O-naphthalen-1-yl 1-O'-propan-2-yl pentane-1,1-disulfonate
CID 174257526
[2,3-bis(2-chloroethylsulfonyloxy)phenyl] 2-chloroethanesulfonate
CID 19421172
naphthalen-1-yl 2,3-di(nonyl)naphthalene-1-sulfonate
CID 150514698

Frequently Asked Questions

What is the IUPAC name of naphthalen-1-yl pentane-1-sulfonate;neodymium?
The IUPAC name of naphthalen-1-yl pentane-1-sulfonate;neodymium (CID 174595330) is naphthalen-1-yl pentane-1-sulfonate;neodymium.
What is the SMILES notation for naphthalen-1-yl pentane-1-sulfonate;neodymium?
The canonical SMILES for naphthalen-1-yl pentane-1-sulfonate;neodymium is CCCCCS(=O)(=O)Oc1cccc2ccccc12.[Nd].
What is the InChIKey of naphthalen-1-yl pentane-1-sulfonate;neodymium?
The InChIKey is SRVVNOQVMIVRIH-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H18O3S.Nd/c1-2-3-6-12-19(16,17)18-15-11-7-9-13-8-4-5-10-14(13)15;/h4-5,7-11H,2-3,6,12H2,1H3;.
What are the key properties of naphthalen-1-yl pentane-1-sulfonate;neodymium?
naphthalen-1-yl pentane-1-sulfonate;neodymium has a molecular weight of 422.61 g/mol, XLogP of 3.74, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for naphthalen-1-yl pentane-1-sulfonate;neodymium is sourced from PubChem (CID 174595330), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).