calcium bis(3,7-dibutylnaphthalene-2-sulfonate)

C36H46CaO6S2 — CID 101325276

IUPACcalcium bis(3,7-dibutylnaphthalene-2-sulfonate)
SMILESCCCCc1ccc2cc(CCCC)c(S(=O)(=O)[O-])cc2c1.CCCCc1ccc2cc(CCCC)c(S(=O)(=O)[O-])cc2c1.[Ca+2]
InChIInChI=1S/2C18H24O3S.Ca/c2*1-3-5-7-14-9-10-15-12-16(8-6-4-2)18(22(19,20)21)13-17(15)11-14;/h2*9-13H,3-8H2,1-2H3,(H,19,20,21);/q;;+2/p-2
InChIKeySXAHHNNHYLFPDI-UHFFFAOYSA-L
MW678.97 g/mol
LogP8.48
Rot. Bonds14

About calcium bis(3,7-dibutylnaphthalene-2-sulfonate)

calcium bis(3,7-dibutylnaphthalene-2-sulfonate) (PubChem CID 101325276) has the molecular formula C36H46CaO6S2 and a molecular weight of 678.97 g/mol. Its IUPAC name is calcium bis(3,7-dibutylnaphthalene-2-sulfonate).

Molecular Properties

Compound Namecalcium bis(3,7-dibutylnaphthalene-2-sulfonate)
PubChem CID101325276
Molecular FormulaC36H46CaO6S2
Molecular Weight678.97 g/mol
Exact Mass678.24
IUPAC Namecalcium bis(3,7-dibutylnaphthalene-2-sulfonate)
SMILESCCCCc1ccc2cc(CCCC)c(S(=O)(=O)[O-])cc2c1.CCCCc1ccc2cc(CCCC)c(S(=O)(=O)[O-])cc2c1.[Ca+2]
InChIInChI=1S/2C18H24O3S.Ca/c2*1-3-5-7-14-9-10-15-12-16(8-6-4-2)18(22(19,20)21)13-17(15)11-14;/h2*9-13H,3-8H2,1-2H3,(H,19,20,21);/q;;+2/p-2
InChIKeySXAHHNNHYLFPDI-UHFFFAOYSA-L
XLogP8.48
TPSA114.40 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds14
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500678.97
LogP ≤ 58.48
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Related Compounds

potassium 3,7-di(undecyl)naphthalene-2-sulfonate
CID 101324082
potassium 3,7-diheptylnaphthalene-2-sulfonate
CID 101323998
potassium 3,7-didodecylnaphthalene-2-sulfonate
CID 101324103
barium(2+);bis(3,6-di(pentadecyl)naphthalene-2-sulfonate)
CID 101319732
3,6-di(tridecyl)naphthalene-2-sulfonic acid
CID 101319649
3,7-di(heptadecyl)naphthalene-2-sulfonic acid
CID 101319819
calcium bis(3,8-dibutylnaphthalene-2-sulfonate)
CID 101325277
sodium 3,8-dibutylnaphthalene-2-sulfonate
CID 101324984
sodium 3,6-dibutylnaphthalene-1-sulfonate
CID 23662405
calcium bis(3,7-diheptylnaphthalene-1-sulfonate)
CID 101324564
calcium bis(3,7-dihexylnaphthalene-1-sulfonate)
CID 101324543
calcium bis(3,6-di(undecyl)naphthalene-1-sulfonate)
CID 101324641

Frequently Asked Questions

What is the IUPAC name of calcium bis(3,7-dibutylnaphthalene-2-sulfonate)?
The IUPAC name of calcium bis(3,7-dibutylnaphthalene-2-sulfonate) (CID 101325276) is calcium bis(3,7-dibutylnaphthalene-2-sulfonate).
What is the SMILES notation for calcium bis(3,7-dibutylnaphthalene-2-sulfonate)?
The canonical SMILES for calcium bis(3,7-dibutylnaphthalene-2-sulfonate) is CCCCc1ccc2cc(CCCC)c(S(=O)(=O)[O-])cc2c1.CCCCc1ccc2cc(CCCC)c(S(=O)(=O)[O-])cc2c1.[Ca+2].
What is the InChIKey of calcium bis(3,7-dibutylnaphthalene-2-sulfonate)?
The InChIKey is SXAHHNNHYLFPDI-UHFFFAOYSA-L. The full InChI is InChI=1S/2C18H24O3S.Ca/c2*1-3-5-7-14-9-10-15-12-16(8-6-4-2)18(22(19,20)21)13-17(15)11-14;/h2*9-13H,3-8H2,1-2H3,(H,19,20,21);/q;;+2/p-2.
What are the key properties of calcium bis(3,7-dibutylnaphthalene-2-sulfonate)?
calcium bis(3,7-dibutylnaphthalene-2-sulfonate) has a molecular weight of 678.97 g/mol, XLogP of 8.48, 14 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for calcium bis(3,7-dibutylnaphthalene-2-sulfonate) is sourced from PubChem (CID 101325276), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).