1-octadecylnaphthalene;sulfuric acid

C28H46O4S — CID 172709808

IUPAC1-octadecylnaphthalene;sulfuric acid
SMILESCCCCCCCCCCCCCCCCCCc1cccc2ccccc12.O=S(=O)(O)O
InChIInChI=1S/C28H44.H2O4S/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-21-26-23-20-24-27-22-18-19-25-28(26)27;1-5(2,3)4/h18-20,22-25H,2-17,21H2,1H3;(H2,1,2,3,4)
InChIKeyFCBOEZVKKXWMHK-UHFFFAOYSA-N
MW478.74 g/mol
LogP8.99
Rot. Bonds17

About 1-octadecylnaphthalene;sulfuric acid

1-octadecylnaphthalene;sulfuric acid (PubChem CID 172709808) has the molecular formula C28H46O4S and a molecular weight of 478.74 g/mol. Its IUPAC name is 1-octadecylnaphthalene;sulfuric acid.

Molecular Properties

Compound Name1-octadecylnaphthalene;sulfuric acid
PubChem CID172709808
Molecular FormulaC28H46O4S
Molecular Weight478.74 g/mol
Exact Mass478.31
IUPAC Name1-octadecylnaphthalene;sulfuric acid
SMILESCCCCCCCCCCCCCCCCCCc1cccc2ccccc12.O=S(=O)(O)O
InChIInChI=1S/C28H44.H2O4S/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-21-26-23-20-24-27-22-18-19-25-28(26)27;1-5(2,3)4/h18-20,22-25H,2-17,21H2,1H3;(H2,1,2,3,4)
InChIKeyFCBOEZVKKXWMHK-UHFFFAOYSA-N
XLogP8.99
TPSA74.60 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds17
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500478.74
LogP ≤ 58.99
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Related Compounds

1-nonylnaphthalene;sulfuric acid
CID 172712573
1-nonylnaphthalene;sulfuric acid
CID 154996092
1-pentylnaphthalene;sulfuric acid
CID 172842201
sodium;hydride;1-nonylnaphthalene;sulfuric acid
CID 173181900
1-tetradecylnaphthalene
CID 14402128
potassium;hydride;1-octylnaphthalene
CID 173443599
3,8-didodecylnaphthalene-2-sulfonic acid
CID 101319611
1,2-di(pentadecyl)naphthalene;sulfuric acid
CID 172768972
5-hexylnaphthalene-2-sulfonic acid
CID 101315022
3,5-dihexylnaphthalene-2-sulfonic acid
CID 101319397
8-decylnaphthalene-2-sulfonic acid
CID 101315066
sulfuric acid;1,2,3-trihexadecylbenzene
CID 172861060

Frequently Asked Questions

What is the IUPAC name of 1-octadecylnaphthalene;sulfuric acid?
The IUPAC name of 1-octadecylnaphthalene;sulfuric acid (CID 172709808) is 1-octadecylnaphthalene;sulfuric acid.
What is the SMILES notation for 1-octadecylnaphthalene;sulfuric acid?
The canonical SMILES for 1-octadecylnaphthalene;sulfuric acid is CCCCCCCCCCCCCCCCCCc1cccc2ccccc12.O=S(=O)(O)O.
What is the InChIKey of 1-octadecylnaphthalene;sulfuric acid?
The InChIKey is FCBOEZVKKXWMHK-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H44.H2O4S/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-21-26-23-20-24-27-22-18-19-25-28(26)27;1-5(2,3)4/h18-20,22-25H,2-17,21H2,1H3;(H2,1,2,3,4).
What are the key properties of 1-octadecylnaphthalene;sulfuric acid?
1-octadecylnaphthalene;sulfuric acid has a molecular weight of 478.74 g/mol, XLogP of 8.99, 17 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-octadecylnaphthalene;sulfuric acid is sourced from PubChem (CID 172709808), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).