calcium bis(4,7-dipropylnaphthalene-1-sulfonate)

C32H38CaO6S2 — CID 101324485

IUPACcalcium bis(4,7-dipropylnaphthalene-1-sulfonate)
SMILESCCCc1ccc2c(CCC)ccc(S(=O)(=O)[O-])c2c1.CCCc1ccc2c(CCC)ccc(S(=O)(=O)[O-])c2c1.[Ca+2]
InChIInChI=1S/2C16H20O3S.Ca/c2*1-3-5-12-7-9-14-13(6-4-2)8-10-16(15(14)11-12)20(17,18)19;/h2*7-11H,3-6H2,1-2H3,(H,17,18,19);/q;;+2/p-2
InChIKeyMACMQACYKHQOJR-UHFFFAOYSA-L
MW622.86 g/mol
LogP6.92
Rot. Bonds10

About calcium bis(4,7-dipropylnaphthalene-1-sulfonate)

calcium bis(4,7-dipropylnaphthalene-1-sulfonate) (PubChem CID 101324485) has the molecular formula C32H38CaO6S2 and a molecular weight of 622.86 g/mol. Its IUPAC name is calcium bis(4,7-dipropylnaphthalene-1-sulfonate).

Molecular Properties

Compound Namecalcium bis(4,7-dipropylnaphthalene-1-sulfonate)
PubChem CID101324485
Molecular FormulaC32H38CaO6S2
Molecular Weight622.86 g/mol
Exact Mass622.17
IUPAC Namecalcium bis(4,7-dipropylnaphthalene-1-sulfonate)
SMILESCCCc1ccc2c(CCC)ccc(S(=O)(=O)[O-])c2c1.CCCc1ccc2c(CCC)ccc(S(=O)(=O)[O-])c2c1.[Ca+2]
InChIInChI=1S/2C16H20O3S.Ca/c2*1-3-5-12-7-9-14-13(6-4-2)8-10-16(15(14)11-12)20(17,18)19;/h2*7-11H,3-6H2,1-2H3,(H,17,18,19);/q;;+2/p-2
InChIKeyMACMQACYKHQOJR-UHFFFAOYSA-L
XLogP6.92
TPSA114.40 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500622.86
LogP ≤ 56.92
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

sodium 4,7-di(tridecyl)naphthalene-1-sulfonate
CID 101324402
sodium 4,7-didodecylnaphthalene-1-sulfonate
CID 101324381
barium(2+);bis(4,7-di(tetradecyl)naphthalene-1-sulfonate)
CID 101319202
sodium 4-propylnaphthalene-1-sulfonate
CID 23722881
barium(2+);bis(4,6-di(tetradecyl)naphthalene-1-sulfonate)
CID 101319200
calcium bis(4-nonylnaphthalene-1-sulfonate)
CID 101317377
calcium bis(5,7-diethylnaphthalene-1-sulfonate)
CID 101324467
calcium bis(3,8-dipropylnaphthalene-2-sulfonate)
CID 101325256
calcium bis(5,7-dioctylnaphthalene-1-sulfonate)
CID 101324591
sodium 4-tridecylnaphthalene-1-sulfonate
CID 101317059
potassium 4-octylnaphthalene-1-sulfonate
CID 101317175
calcium bis(5,8-dipentylnaphthalene-2-sulfonate)
CID 101325305

Frequently Asked Questions

What is the IUPAC name of calcium bis(4,7-dipropylnaphthalene-1-sulfonate)?
The IUPAC name of calcium bis(4,7-dipropylnaphthalene-1-sulfonate) (CID 101324485) is calcium bis(4,7-dipropylnaphthalene-1-sulfonate).
What is the SMILES notation for calcium bis(4,7-dipropylnaphthalene-1-sulfonate)?
The canonical SMILES for calcium bis(4,7-dipropylnaphthalene-1-sulfonate) is CCCc1ccc2c(CCC)ccc(S(=O)(=O)[O-])c2c1.CCCc1ccc2c(CCC)ccc(S(=O)(=O)[O-])c2c1.[Ca+2].
What is the InChIKey of calcium bis(4,7-dipropylnaphthalene-1-sulfonate)?
The InChIKey is MACMQACYKHQOJR-UHFFFAOYSA-L. The full InChI is InChI=1S/2C16H20O3S.Ca/c2*1-3-5-12-7-9-14-13(6-4-2)8-10-16(15(14)11-12)20(17,18)19;/h2*7-11H,3-6H2,1-2H3,(H,17,18,19);/q;;+2/p-2.
What are the key properties of calcium bis(4,7-dipropylnaphthalene-1-sulfonate)?
calcium bis(4,7-dipropylnaphthalene-1-sulfonate) has a molecular weight of 622.86 g/mol, XLogP of 6.92, 10 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for calcium bis(4,7-dipropylnaphthalene-1-sulfonate) is sourced from PubChem (CID 101324485), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).