naphthalen-1-yl 2,3-di(nonyl)naphthalene-1-sulfonate

C38H50O3S — CID 150514698

IUPACnaphthalen-1-yl 2,3-di(nonyl)naphthalene-1-sulfonate
SMILESCCCCCCCCCc1cc2ccccc2c(S(=O)(=O)Oc2cccc3ccccc23)c1CCCCCCCCC
InChIInChI=1S/C38H50O3S/c1-3-5-7-9-11-13-15-23-32-30-33-24-18-20-28-36(33)38(35(32)27-16-14-12-10-8-6-4-2)42(39,40)41-37-29-21-25-31-22-17-19-26-34(31)37/h17-22,24-26,28-30H,3-16,23,27H2,1-2H3
InChIKeyIAOSDRCFTWNIRN-UHFFFAOYSA-N
MW586.88 g/mol
LogP11.35
Rot. Bonds19

About naphthalen-1-yl 2,3-di(nonyl)naphthalene-1-sulfonate

naphthalen-1-yl 2,3-di(nonyl)naphthalene-1-sulfonate (PubChem CID 150514698) has the molecular formula C38H50O3S and a molecular weight of 586.88 g/mol. Its IUPAC name is naphthalen-1-yl 2,3-di(nonyl)naphthalene-1-sulfonate.

Molecular Properties

Compound Namenaphthalen-1-yl 2,3-di(nonyl)naphthalene-1-sulfonate
PubChem CID150514698
Molecular FormulaC38H50O3S
Molecular Weight586.88 g/mol
Exact Mass586.35
IUPAC Namenaphthalen-1-yl 2,3-di(nonyl)naphthalene-1-sulfonate
SMILESCCCCCCCCCc1cc2ccccc2c(S(=O)(=O)Oc2cccc3ccccc23)c1CCCCCCCCC
InChIInChI=1S/C38H50O3S/c1-3-5-7-9-11-13-15-23-32-30-33-24-18-20-28-36(33)38(35(32)27-16-14-12-10-8-6-4-2)42(39,40)41-37-29-21-25-31-22-17-19-26-34(31)37/h17-22,24-26,28-30H,3-16,23,27H2,1-2H3
InChIKeyIAOSDRCFTWNIRN-UHFFFAOYSA-N
XLogP11.35
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds19
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500586.88
LogP ≤ 511.35
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

lithium 2,3-di(undecyl)naphthalene-1-sulfonate
CID 139620660
dicalcium;tetrakis(2,3-di(nonyl)naphthalene-1-sulfonate)
CID 139618669
sodium 2,3-di(heptadecyl)naphthalene-1-sulfonate
CID 122612411
sodium 2,3-dihexylnaphthalene-1-sulfonate
CID 101324251
[tributyl(ethyl)-λ5-phosphanyl] 2,3-dihexylnaphthalene-1-sulfonate
CID 139620697
2,3-di(nonyl)naphthalene-1-sulfonamide
CID 163976161
[ethyl(triphenyl)-λ5-phosphanyl] 2,3-di(heptadecyl)naphthalene-1-sulfonate
CID 139620737
calcium;2,3-di(nonyl)naphthalene-1-sulfonic acid;hydride
CID 173226904
2,3-dihexylnaphthalene-1-sulfonic acid;formaldehyde
CID 130237556
3,4-di(nonyl)naphthalene-1,2-disulfonic acid;2,3-di(nonyl)naphthalene-1-sulfonic acid
CID 161462295
(tetraphenyl-λ5-phosphanyl) 2,3-dibutylnaphthalene-1-sulfonate
CID 139620794
2,3-di(nonyl)naphthalene-1-sulfonic acid;N-ethylethanamine
CID 173222195

Frequently Asked Questions

What is the IUPAC name of naphthalen-1-yl 2,3-di(nonyl)naphthalene-1-sulfonate?
The IUPAC name of naphthalen-1-yl 2,3-di(nonyl)naphthalene-1-sulfonate (CID 150514698) is naphthalen-1-yl 2,3-di(nonyl)naphthalene-1-sulfonate.
What is the SMILES notation for naphthalen-1-yl 2,3-di(nonyl)naphthalene-1-sulfonate?
The canonical SMILES for naphthalen-1-yl 2,3-di(nonyl)naphthalene-1-sulfonate is CCCCCCCCCc1cc2ccccc2c(S(=O)(=O)Oc2cccc3ccccc23)c1CCCCCCCCC.
What is the InChIKey of naphthalen-1-yl 2,3-di(nonyl)naphthalene-1-sulfonate?
The InChIKey is IAOSDRCFTWNIRN-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H50O3S/c1-3-5-7-9-11-13-15-23-32-30-33-24-18-20-28-36(33)38(35(32)27-16-14-12-10-8-6-4-2)42(39,40)41-37-29-21-25-31-22-17-19-26-34(31)37/h17-22,24-26,28-30H,3-16,23,27H2,1-2H3.
What are the key properties of naphthalen-1-yl 2,3-di(nonyl)naphthalene-1-sulfonate?
naphthalen-1-yl 2,3-di(nonyl)naphthalene-1-sulfonate has a molecular weight of 586.88 g/mol, XLogP of 11.35, 19 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for naphthalen-1-yl 2,3-di(nonyl)naphthalene-1-sulfonate is sourced from PubChem (CID 150514698), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).