(7-dodecylnaphthalen-1-yl) dodecane-1-sulfonate

C34H56O3S — CID 88656179

IUPAC(7-dodecylnaphthalen-1-yl) dodecane-1-sulfonate
SMILESCCCCCCCCCCCCc1ccc2cccc(OS(=O)(=O)CCCCCCCCCCCC)c2c1
InChIInChI=1S/C34H56O3S/c1-3-5-7-9-11-13-15-17-19-21-24-31-27-28-32-25-23-26-34(33(32)30-31)37-38(35,36)29-22-20-18-16-14-12-10-8-6-4-2/h23,25-28,30H,3-22,24,29H2,1-2H3
InChIKeyOKRNUJBTNBDRQC-UHFFFAOYSA-N
MW544.89 g/mol
LogP10.93
Rot. Bonds24

About (7-dodecylnaphthalen-1-yl) dodecane-1-sulfonate

(7-dodecylnaphthalen-1-yl) dodecane-1-sulfonate (PubChem CID 88656179) has the molecular formula C34H56O3S and a molecular weight of 544.89 g/mol. Its IUPAC name is (7-dodecylnaphthalen-1-yl) dodecane-1-sulfonate.

Molecular Properties

Compound Name(7-dodecylnaphthalen-1-yl) dodecane-1-sulfonate
PubChem CID88656179
Molecular FormulaC34H56O3S
Molecular Weight544.89 g/mol
Exact Mass544.40
IUPAC Name(7-dodecylnaphthalen-1-yl) dodecane-1-sulfonate
SMILESCCCCCCCCCCCCc1ccc2cccc(OS(=O)(=O)CCCCCCCCCCCC)c2c1
InChIInChI=1S/C34H56O3S/c1-3-5-7-9-11-13-15-17-19-21-24-31-27-28-32-25-23-26-34(33(32)30-31)37-38(35,36)29-22-20-18-16-14-12-10-8-6-4-2/h23,25-28,30H,3-22,24,29H2,1-2H3
InChIKeyOKRNUJBTNBDRQC-UHFFFAOYSA-N
XLogP10.93
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds24
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500544.89
LogP ≤ 510.93
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
naphthalen-1-yl pentane-1-sulfonate;neodymium
CID 174595330
(6,7-dihydroxynaphthalen-1-yl) pentane-1-sulfonate
CID 174485461
sodium 7-tetradecylnaphthalene-1-sulfonate
CID 101317075
1,7-di(nonyl)naphthalene
CID 173372724
2,7-di(heptadecyl)naphthalene-1-sulfonic acid
CID 101319308
barium(2+);bis(3,7-di(heptadecyl)naphthalene-1-sulfonate)
CID 101319317
sodium 2,7-di(tetradecyl)naphthalene-1-sulfonate
CID 101324414
barium(2+);bis(1,7-dioctylnaphthalene-2-sulfonate)
CID 101319474
calcium bis(2,7-didecylnaphthalene-1-sulfonate)
CID 101324616
sodium 1,7-di(tridecyl)naphthalene-2-sulfonate
CID 101325166

Frequently Asked Questions

What is the IUPAC name of (7-dodecylnaphthalen-1-yl) dodecane-1-sulfonate?
The IUPAC name of (7-dodecylnaphthalen-1-yl) dodecane-1-sulfonate (CID 88656179) is (7-dodecylnaphthalen-1-yl) dodecane-1-sulfonate.
What is the SMILES notation for (7-dodecylnaphthalen-1-yl) dodecane-1-sulfonate?
The canonical SMILES for (7-dodecylnaphthalen-1-yl) dodecane-1-sulfonate is CCCCCCCCCCCCc1ccc2cccc(OS(=O)(=O)CCCCCCCCCCCC)c2c1.
What is the InChIKey of (7-dodecylnaphthalen-1-yl) dodecane-1-sulfonate?
The InChIKey is OKRNUJBTNBDRQC-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H56O3S/c1-3-5-7-9-11-13-15-17-19-21-24-31-27-28-32-25-23-26-34(33(32)30-31)37-38(35,36)29-22-20-18-16-14-12-10-8-6-4-2/h23,25-28,30H,3-22,24,29H2,1-2H3.
What are the key properties of (7-dodecylnaphthalen-1-yl) dodecane-1-sulfonate?
(7-dodecylnaphthalen-1-yl) dodecane-1-sulfonate has a molecular weight of 544.89 g/mol, XLogP of 10.93, 24 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (7-dodecylnaphthalen-1-yl) dodecane-1-sulfonate is sourced from PubChem (CID 88656179), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).