sodium 2,3-di(heptadecyl)naphthalene-1-sulfonate

C44H75NaO3S — CID 122612411

IUPACsodium 2,3-di(heptadecyl)naphthalene-1-sulfonate
SMILESCCCCCCCCCCCCCCCCCc1cc2ccccc2c(S(=O)(=O)[O-])c1CCCCCCCCCCCCCCCCC.[Na+]
InChIInChI=1S/C44H76O3S.Na/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-35-40-39-41-36-33-34-38-43(41)44(48(45,46)47)42(40)37-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2;/h33-34,36,38-39H,3-32,35,37H2,1-2H3,(H,45,46,47);/q;+1/p-1
InChIKeyRGPLVKITLGAPON-UHFFFAOYSA-M
MW707.14 g/mol
LogP11.58
Rot. Bonds33

About sodium 2,3-di(heptadecyl)naphthalene-1-sulfonate

sodium 2,3-di(heptadecyl)naphthalene-1-sulfonate (PubChem CID 122612411) has the molecular formula C44H75NaO3S and a molecular weight of 707.14 g/mol. Its IUPAC name is sodium 2,3-di(heptadecyl)naphthalene-1-sulfonate.

Molecular Properties

Compound Namesodium 2,3-di(heptadecyl)naphthalene-1-sulfonate
PubChem CID122612411
Molecular FormulaC44H75NaO3S
Molecular Weight707.14 g/mol
Exact Mass706.53
IUPAC Namesodium 2,3-di(heptadecyl)naphthalene-1-sulfonate
SMILESCCCCCCCCCCCCCCCCCc1cc2ccccc2c(S(=O)(=O)[O-])c1CCCCCCCCCCCCCCCCC.[Na+]
InChIInChI=1S/C44H76O3S.Na/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-35-40-39-41-36-33-34-38-43(41)44(48(45,46)47)42(40)37-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2;/h33-34,36,38-39H,3-32,35,37H2,1-2H3,(H,45,46,47);/q;+1/p-1
InChIKeyRGPLVKITLGAPON-UHFFFAOYSA-M
XLogP11.58
TPSA57.20 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds33
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500707.14
LogP ≤ 511.58
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_2', 'substructure': 'N/A'}

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Related Compounds

sodium 2,3-dihexylnaphthalene-1-sulfonate
CID 101324251
lithium 2,3-di(undecyl)naphthalene-1-sulfonate
CID 139620660
dicalcium;tetrakis(2,3-di(nonyl)naphthalene-1-sulfonate)
CID 139618669
barium(2+);bis(1,3-di(nonyl)naphthalene-2-sulfonate)
CID 101309966
calcium bis(1,3-dioctylnaphthalene-2-sulfonate)
CID 101325351
zinc bis(1,3-di(nonyl)naphthalene-2-sulfonate)
CID 101310013
2,3-di(nonyl)naphthalene-1-sulfonamide
CID 163976161
sodium 2-docosylnaphthalene-1-sulfonate
CID 23675364
calcium;2,3-di(nonyl)naphthalene-1-sulfonic acid;hydride
CID 173226904
2,3-dihexylnaphthalene-1-sulfonic acid;formaldehyde
CID 130237556
naphthalen-1-yl 2,3-di(nonyl)naphthalene-1-sulfonate
CID 150514698
cobalt(2+);bis(2-dodecylnaphthalene-1-sulfonate)
CID 21277425

Frequently Asked Questions

What is the IUPAC name of sodium 2,3-di(heptadecyl)naphthalene-1-sulfonate?
The IUPAC name of sodium 2,3-di(heptadecyl)naphthalene-1-sulfonate (CID 122612411) is sodium 2,3-di(heptadecyl)naphthalene-1-sulfonate.
What is the SMILES notation for sodium 2,3-di(heptadecyl)naphthalene-1-sulfonate?
The canonical SMILES for sodium 2,3-di(heptadecyl)naphthalene-1-sulfonate is CCCCCCCCCCCCCCCCCc1cc2ccccc2c(S(=O)(=O)[O-])c1CCCCCCCCCCCCCCCCC.[Na+].
What is the InChIKey of sodium 2,3-di(heptadecyl)naphthalene-1-sulfonate?
The InChIKey is RGPLVKITLGAPON-UHFFFAOYSA-M. The full InChI is InChI=1S/C44H76O3S.Na/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-35-40-39-41-36-33-34-38-43(41)44(48(45,46)47)42(40)37-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2;/h33-34,36,38-39H,3-32,35,37H2,1-2H3,(H,45,46,47);/q;+1/p-1.
What are the key properties of sodium 2,3-di(heptadecyl)naphthalene-1-sulfonate?
sodium 2,3-di(heptadecyl)naphthalene-1-sulfonate has a molecular weight of 707.14 g/mol, XLogP of 11.58, 33 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for sodium 2,3-di(heptadecyl)naphthalene-1-sulfonate is sourced from PubChem (CID 122612411), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).