calcium bis(2,3-di(nonyl)naphthalene-1-sulfonate)

C56H86CaO6S2 — CID 19787549

IUPACcalcium bis(2,3-di(nonyl)naphthalene-1-sulfonate)
SMILESCCCCCCCCCc1cc2ccccc2c(S(=O)(=O)[O-])c1CCCCCCCCC.CCCCCCCCCc1cc2ccccc2c(S(=O)(=O)[O-])c1CCCCCCCCC.[Ca+2]
InChIInChI=1S/2C28H44O3S.Ca/c2*1-3-5-7-9-11-13-15-19-24-23-25-20-17-18-22-27(25)28(32(29,30)31)26(24)21-16-14-12-10-8-6-4-2;/h2*17-18,20,22-23H,3-16,19,21H2,1-2H3,(H,29,30,31);/q;;+2/p-2
InChIKeyMKFUUBCXQNCPIP-UHFFFAOYSA-L
MW959.51 g/mol
LogP16.28
Rot. Bonds34

About calcium bis(2,3-di(nonyl)naphthalene-1-sulfonate)

calcium bis(2,3-di(nonyl)naphthalene-1-sulfonate) (PubChem CID 19787549) has the molecular formula C56H86CaO6S2 and a molecular weight of 959.51 g/mol. Its IUPAC name is calcium bis(2,3-di(nonyl)naphthalene-1-sulfonate).

Molecular Properties

Compound Namecalcium bis(2,3-di(nonyl)naphthalene-1-sulfonate)
PubChem CID19787549
Molecular FormulaC56H86CaO6S2
Molecular Weight959.51 g/mol
Exact Mass958.55
IUPAC Namecalcium bis(2,3-di(nonyl)naphthalene-1-sulfonate)
SMILESCCCCCCCCCc1cc2ccccc2c(S(=O)(=O)[O-])c1CCCCCCCCC.CCCCCCCCCc1cc2ccccc2c(S(=O)(=O)[O-])c1CCCCCCCCC.[Ca+2]
InChIInChI=1S/2C28H44O3S.Ca/c2*1-3-5-7-9-11-13-15-19-24-23-25-20-17-18-22-27(25)28(32(29,30)31)26(24)21-16-14-12-10-8-6-4-2;/h2*17-18,20,22-23H,3-16,19,21H2,1-2H3,(H,29,30,31);/q;;+2/p-2
InChIKeyMKFUUBCXQNCPIP-UHFFFAOYSA-L
XLogP16.28
TPSA114.40 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds34
Heavy Atoms65
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500959.51
LogP ≤ 516.28
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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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Frequently Asked Questions

What is the IUPAC name of calcium bis(2,3-di(nonyl)naphthalene-1-sulfonate)?
The IUPAC name of calcium bis(2,3-di(nonyl)naphthalene-1-sulfonate) (CID 19787549) is calcium bis(2,3-di(nonyl)naphthalene-1-sulfonate).
What is the SMILES notation for calcium bis(2,3-di(nonyl)naphthalene-1-sulfonate)?
The canonical SMILES for calcium bis(2,3-di(nonyl)naphthalene-1-sulfonate) is CCCCCCCCCc1cc2ccccc2c(S(=O)(=O)[O-])c1CCCCCCCCC.CCCCCCCCCc1cc2ccccc2c(S(=O)(=O)[O-])c1CCCCCCCCC.[Ca+2].
What is the InChIKey of calcium bis(2,3-di(nonyl)naphthalene-1-sulfonate)?
The InChIKey is MKFUUBCXQNCPIP-UHFFFAOYSA-L. The full InChI is InChI=1S/2C28H44O3S.Ca/c2*1-3-5-7-9-11-13-15-19-24-23-25-20-17-18-22-27(25)28(32(29,30)31)26(24)21-16-14-12-10-8-6-4-2;/h2*17-18,20,22-23H,3-16,19,21H2,1-2H3,(H,29,30,31);/q;;+2/p-2.
What are the key properties of calcium bis(2,3-di(nonyl)naphthalene-1-sulfonate)?
calcium bis(2,3-di(nonyl)naphthalene-1-sulfonate) has a molecular weight of 959.51 g/mol, XLogP of 16.28, 34 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for calcium bis(2,3-di(nonyl)naphthalene-1-sulfonate) is sourced from PubChem (CID 19787549), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).