calcium bis(4,8-didodecylnaphthalene-2-sulfonate)

C68H110CaO6S2 — CID 101325446

IUPACcalcium bis(4,8-didodecylnaphthalene-2-sulfonate)
SMILESCCCCCCCCCCCCc1cc(S(=O)(=O)[O-])cc2c(CCCCCCCCCCCC)cccc12.CCCCCCCCCCCCc1cc(S(=O)(=O)[O-])cc2c(CCCCCCCCCCCC)cccc12.[Ca+2]
InChIInChI=1S/2C34H56O3S.Ca/c2*1-3-5-7-9-11-13-15-17-19-21-24-30-26-23-27-33-31(28-32(29-34(30)33)38(35,36)37)25-22-20-18-16-14-12-10-8-6-4-2;/h2*23,26-29H,3-22,24-25H2,1-2H3,(H,35,36,37);/q;;+2/p-2
InChIKeySJFWMVVQBMZQJE-UHFFFAOYSA-L
MW1127.83 g/mol
LogP20.96
Rot. Bonds46

About calcium bis(4,8-didodecylnaphthalene-2-sulfonate)

calcium bis(4,8-didodecylnaphthalene-2-sulfonate) (PubChem CID 101325446) has the molecular formula C68H110CaO6S2 and a molecular weight of 1127.83 g/mol. Its IUPAC name is calcium bis(4,8-didodecylnaphthalene-2-sulfonate).

Molecular Properties

Compound Namecalcium bis(4,8-didodecylnaphthalene-2-sulfonate)
PubChem CID101325446
Molecular FormulaC68H110CaO6S2
Molecular Weight1127.83 g/mol
Exact Mass1126.74
IUPAC Namecalcium bis(4,8-didodecylnaphthalene-2-sulfonate)
SMILESCCCCCCCCCCCCc1cc(S(=O)(=O)[O-])cc2c(CCCCCCCCCCCC)cccc12.CCCCCCCCCCCCc1cc(S(=O)(=O)[O-])cc2c(CCCCCCCCCCCC)cccc12.[Ca+2]
InChIInChI=1S/2C34H56O3S.Ca/c2*1-3-5-7-9-11-13-15-17-19-21-24-30-26-23-27-33-31(28-32(29-34(30)33)38(35,36)37)25-22-20-18-16-14-12-10-8-6-4-2;/h2*23,26-29H,3-22,24-25H2,1-2H3,(H,35,36,37);/q;;+2/p-2
InChIKeySJFWMVVQBMZQJE-UHFFFAOYSA-L
XLogP20.96
TPSA114.40 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds46
Heavy Atoms77
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001127.83
LogP ≤ 520.96
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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Related Compounds

barium(2+);bis(4,8-didodecylnaphthalene-2-sulfonate)
CID 101319618
sodium 4,8-dipentylnaphthalene-2-sulfonate
CID 101325008
potassium 4,8-dipropylnaphthalene-2-sulfonate
CID 101323881
CID 101310112
CID 101310112
calcium bis(5,8-dipentylnaphthalene-2-sulfonate)
CID 101325305
barium(2+);bis(5,8-didodecylnaphthalene-2-sulfonate)
CID 101319624
potassium 5,8-dihexylnaphthalene-2-sulfonate
CID 101323985
potassium 4-hexylnaphthalene-2-sulfonate
CID 101317155
potassium 4-decylnaphthalene-2-sulfonate
CID 101317209
calcium bis(2,5-dihexylnaphthalene-1-sulfonate)
CID 101324536
potassium 5-nonylnaphthalene-1-sulfonate
CID 101317189
calcium bis(2,4-dihexylnaphthalene-1-sulfonate)
CID 101324535

Frequently Asked Questions

What is the IUPAC name of calcium bis(4,8-didodecylnaphthalene-2-sulfonate)?
The IUPAC name of calcium bis(4,8-didodecylnaphthalene-2-sulfonate) (CID 101325446) is calcium bis(4,8-didodecylnaphthalene-2-sulfonate).
What is the SMILES notation for calcium bis(4,8-didodecylnaphthalene-2-sulfonate)?
The canonical SMILES for calcium bis(4,8-didodecylnaphthalene-2-sulfonate) is CCCCCCCCCCCCc1cc(S(=O)(=O)[O-])cc2c(CCCCCCCCCCCC)cccc12.CCCCCCCCCCCCc1cc(S(=O)(=O)[O-])cc2c(CCCCCCCCCCCC)cccc12.[Ca+2].
What is the InChIKey of calcium bis(4,8-didodecylnaphthalene-2-sulfonate)?
The InChIKey is SJFWMVVQBMZQJE-UHFFFAOYSA-L. The full InChI is InChI=1S/2C34H56O3S.Ca/c2*1-3-5-7-9-11-13-15-17-19-21-24-30-26-23-27-33-31(28-32(29-34(30)33)38(35,36)37)25-22-20-18-16-14-12-10-8-6-4-2;/h2*23,26-29H,3-22,24-25H2,1-2H3,(H,35,36,37);/q;;+2/p-2.
What are the key properties of calcium bis(4,8-didodecylnaphthalene-2-sulfonate)?
calcium bis(4,8-didodecylnaphthalene-2-sulfonate) has a molecular weight of 1127.83 g/mol, XLogP of 20.96, 46 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for calcium bis(4,8-didodecylnaphthalene-2-sulfonate) is sourced from PubChem (CID 101325446), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).