naphthalen-1-ylsulfonyl dodecanoate;zinc

C22H30O4SZn — CID 175181738

IUPACnaphthalen-1-ylsulfonyl dodecanoate;zinc
SMILESCCCCCCCCCCCC(=O)OS(=O)(=O)c1cccc2ccccc12.[Zn]
InChIInChI=1S/C22H30O4S.Zn/c1-2-3-4-5-6-7-8-9-10-18-22(23)26-27(24,25)21-17-13-15-19-14-11-12-16-20(19)21;/h11-17H,2-10,18H2,1H3;
InChIKeyXTYUIVNAGWVALL-UHFFFAOYSA-N
MW455.94 g/mol
LogP5.99
Rot. Bonds12

About naphthalen-1-ylsulfonyl dodecanoate;zinc

naphthalen-1-ylsulfonyl dodecanoate;zinc (PubChem CID 175181738) has the molecular formula C22H30O4SZn and a molecular weight of 455.94 g/mol. Its IUPAC name is naphthalen-1-ylsulfonyl dodecanoate;zinc.

Molecular Properties

Compound Namenaphthalen-1-ylsulfonyl dodecanoate;zinc
PubChem CID175181738
Molecular FormulaC22H30O4SZn
Molecular Weight455.94 g/mol
Exact Mass454.12
IUPAC Namenaphthalen-1-ylsulfonyl dodecanoate;zinc
SMILESCCCCCCCCCCCC(=O)OS(=O)(=O)c1cccc2ccccc12.[Zn]
InChIInChI=1S/C22H30O4S.Zn/c1-2-3-4-5-6-7-8-9-10-18-22(23)26-27(24,25)21-17-13-15-19-14-11-12-16-20(19)21;/h11-17H,2-10,18H2,1H3;
InChIKeyXTYUIVNAGWVALL-UHFFFAOYSA-N
XLogP5.99
TPSA60.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds12
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500455.94
LogP ≤ 55.99
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(2-hydroxyphenyl)sulfonyl 7-oxopentadecanoate
CID 174435767
benzenesulfonyl docosanoate
CID 140514307
tetracosyl naphthalene-1-sulfonate
CID 158617627
CID 160937661
CID 160937661
calcium;dodecyl naphthalene-1-sulfonate;hydride
CID 173445411
sodium;hydride;octyl naphthalene-1-sulfonate
CID 173042835
CID 87547909
CID 87547909
calcium;decyl naphthalene-1-sulfonate;hydride
CID 175405341
calcium;sodium;hydride;nonadecyl naphthalene-1-sulfonate
CID 174802695
CID 57352872
CID 57352872
1-naphthalen-1-yldodecan-1-one
CID 3424169
sodium;butyl naphthalene-1-sulfonate;dodecane
CID 159299814

Frequently Asked Questions

What is the IUPAC name of naphthalen-1-ylsulfonyl dodecanoate;zinc?
The IUPAC name of naphthalen-1-ylsulfonyl dodecanoate;zinc (CID 175181738) is naphthalen-1-ylsulfonyl dodecanoate;zinc.
What is the SMILES notation for naphthalen-1-ylsulfonyl dodecanoate;zinc?
The canonical SMILES for naphthalen-1-ylsulfonyl dodecanoate;zinc is CCCCCCCCCCCC(=O)OS(=O)(=O)c1cccc2ccccc12.[Zn].
What is the InChIKey of naphthalen-1-ylsulfonyl dodecanoate;zinc?
The InChIKey is XTYUIVNAGWVALL-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H30O4S.Zn/c1-2-3-4-5-6-7-8-9-10-18-22(23)26-27(24,25)21-17-13-15-19-14-11-12-16-20(19)21;/h11-17H,2-10,18H2,1H3;.
What are the key properties of naphthalen-1-ylsulfonyl dodecanoate;zinc?
naphthalen-1-ylsulfonyl dodecanoate;zinc has a molecular weight of 455.94 g/mol, XLogP of 5.99, 12 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for naphthalen-1-ylsulfonyl dodecanoate;zinc is sourced from PubChem (CID 175181738), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).