calcium bis(3,8-dipropylnaphthalene-2-sulfonate)

C32H38CaO6S2 — CID 101325256

IUPACcalcium bis(3,8-dipropylnaphthalene-2-sulfonate)
SMILESCCCc1cc2cccc(CCC)c2cc1S(=O)(=O)[O-].CCCc1cc2cccc(CCC)c2cc1S(=O)(=O)[O-].[Ca+2]
InChIInChI=1S/2C16H20O3S.Ca/c2*1-3-6-12-8-5-9-13-10-14(7-4-2)16(11-15(12)13)20(17,18)19;/h2*5,8-11H,3-4,6-7H2,1-2H3,(H,17,18,19);/q;;+2/p-2
InChIKeyHUYVCIYCLLKRTI-UHFFFAOYSA-L
MW622.86 g/mol
LogP6.92
Rot. Bonds10

About calcium bis(3,8-dipropylnaphthalene-2-sulfonate)

calcium bis(3,8-dipropylnaphthalene-2-sulfonate) (PubChem CID 101325256) has the molecular formula C32H38CaO6S2 and a molecular weight of 622.86 g/mol. Its IUPAC name is calcium bis(3,8-dipropylnaphthalene-2-sulfonate).

Molecular Properties

Compound Namecalcium bis(3,8-dipropylnaphthalene-2-sulfonate)
PubChem CID101325256
Molecular FormulaC32H38CaO6S2
Molecular Weight622.86 g/mol
Exact Mass622.17
IUPAC Namecalcium bis(3,8-dipropylnaphthalene-2-sulfonate)
SMILESCCCc1cc2cccc(CCC)c2cc1S(=O)(=O)[O-].CCCc1cc2cccc(CCC)c2cc1S(=O)(=O)[O-].[Ca+2]
InChIInChI=1S/2C16H20O3S.Ca/c2*1-3-6-12-8-5-9-13-10-14(7-4-2)16(11-15(12)13)20(17,18)19;/h2*5,8-11H,3-4,6-7H2,1-2H3,(H,17,18,19);/q;;+2/p-2
InChIKeyHUYVCIYCLLKRTI-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

calcium bis(3,8-dibutylnaphthalene-2-sulfonate)
CID 101325277
sodium 3,8-dibutylnaphthalene-2-sulfonate
CID 101324984
barium(2+);bis(3,8-diheptylnaphthalene-2-sulfonate)
CID 101319444
sodium 3,5-didodecylnaphthalene-2-sulfonate
CID 101325148
calcium bis(6,7-dioctylnaphthalene-1-sulfonate)
CID 101324593
3,8-didodecylnaphthalene-2-sulfonic acid
CID 101319611
potassium 6,7-dioctylnaphthalene-1-sulfonate
CID 101322605
zinc bis(6,7-di(nonyl)naphthalene-1-sulfonate)
CID 101310010
sodium 4-propylnaphthalene-1-sulfonate
CID 23722881
potassium 4,8-dipropylnaphthalene-2-sulfonate
CID 101323881
potassium 8-butylnaphthalene-2-sulfonate
CID 101317133
potassium 5-tetradecylnaphthalene-2-sulfonate
CID 101317264

Frequently Asked Questions

What is the IUPAC name of calcium bis(3,8-dipropylnaphthalene-2-sulfonate)?
The IUPAC name of calcium bis(3,8-dipropylnaphthalene-2-sulfonate) (CID 101325256) is calcium bis(3,8-dipropylnaphthalene-2-sulfonate).
What is the SMILES notation for calcium bis(3,8-dipropylnaphthalene-2-sulfonate)?
The canonical SMILES for calcium bis(3,8-dipropylnaphthalene-2-sulfonate) is CCCc1cc2cccc(CCC)c2cc1S(=O)(=O)[O-].CCCc1cc2cccc(CCC)c2cc1S(=O)(=O)[O-].[Ca+2].
What is the InChIKey of calcium bis(3,8-dipropylnaphthalene-2-sulfonate)?
The InChIKey is HUYVCIYCLLKRTI-UHFFFAOYSA-L. The full InChI is InChI=1S/2C16H20O3S.Ca/c2*1-3-6-12-8-5-9-13-10-14(7-4-2)16(11-15(12)13)20(17,18)19;/h2*5,8-11H,3-4,6-7H2,1-2H3,(H,17,18,19);/q;;+2/p-2.
What are the key properties of calcium bis(3,8-dipropylnaphthalene-2-sulfonate)?
calcium bis(3,8-dipropylnaphthalene-2-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(3,8-dipropylnaphthalene-2-sulfonate) is sourced from PubChem (CID 101325256), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).