calcium bis(2,4-dihexylnaphthalene-1-sulfonate)

C44H62CaO6S2 — CID 101324535

IUPACcalcium bis(2,4-dihexylnaphthalene-1-sulfonate)
SMILESCCCCCCc1cc(CCCCCC)c2ccccc2c1S(=O)(=O)[O-].CCCCCCc1cc(CCCCCC)c2ccccc2c1S(=O)(=O)[O-].[Ca+2]
InChIInChI=1S/2C22H32O3S.Ca/c2*1-3-5-7-9-13-18-17-19(14-10-8-6-4-2)22(26(23,24)25)21-16-12-11-15-20(18)21;/h2*11-12,15-17H,3-10,13-14H2,1-2H3,(H,23,24,25);/q;;+2/p-2
InChIKeySWHJONGRMCMSKI-UHFFFAOYSA-L
MW791.19 g/mol
LogP11.60
Rot. Bonds22

About calcium bis(2,4-dihexylnaphthalene-1-sulfonate)

calcium bis(2,4-dihexylnaphthalene-1-sulfonate) (PubChem CID 101324535) has the molecular formula C44H62CaO6S2 and a molecular weight of 791.19 g/mol. Its IUPAC name is calcium bis(2,4-dihexylnaphthalene-1-sulfonate).

Molecular Properties

Compound Namecalcium bis(2,4-dihexylnaphthalene-1-sulfonate)
PubChem CID101324535
Molecular FormulaC44H62CaO6S2
Molecular Weight791.19 g/mol
Exact Mass790.36
IUPAC Namecalcium bis(2,4-dihexylnaphthalene-1-sulfonate)
SMILESCCCCCCc1cc(CCCCCC)c2ccccc2c1S(=O)(=O)[O-].CCCCCCc1cc(CCCCCC)c2ccccc2c1S(=O)(=O)[O-].[Ca+2]
InChIInChI=1S/2C22H32O3S.Ca/c2*1-3-5-7-9-13-18-17-19(14-10-8-6-4-2)22(26(23,24)25)21-16-12-11-15-20(18)21;/h2*11-12,15-17H,3-10,13-14H2,1-2H3,(H,23,24,25);/q;;+2/p-2
InChIKeySWHJONGRMCMSKI-UHFFFAOYSA-L
XLogP11.60
TPSA114.40 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds22
Heavy Atoms53
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500791.19
LogP ≤ 511.60
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

potassium 2,4-di(tridecyl)naphthalene-1-sulfonate
CID 101322693
potassium 2,4-dihexylnaphthalene-1-sulfonate
CID 101322546
barium(2+);bis(2,4-diheptylnaphthalene-1-sulfonate)
CID 101318938
sodium 2,4-di(undecyl)naphthalene-1-sulfonate
CID 101324350
potassium 2,4-dioctylnaphthalene-1-sulfonate
CID 101322588
calcium bis(2,5-dihexylnaphthalene-1-sulfonate)
CID 101324536
2,4-di(undecyl)naphthalene-1-sulfonic acid
CID 101319059
sodium 2,5-di(tridecyl)naphthalene-1-sulfonate
CID 101324391
calcium bis(1,3-dioctylnaphthalene-2-sulfonate)
CID 101325351
sodium 2-docosylnaphthalene-1-sulfonate
CID 23675364
cobalt(2+);bis(2-dodecylnaphthalene-1-sulfonate)
CID 21277425
barium(2+);bis(1,3-di(nonyl)naphthalene-2-sulfonate)
CID 101309966

Frequently Asked Questions

What is the IUPAC name of calcium bis(2,4-dihexylnaphthalene-1-sulfonate)?
The IUPAC name of calcium bis(2,4-dihexylnaphthalene-1-sulfonate) (CID 101324535) is calcium bis(2,4-dihexylnaphthalene-1-sulfonate).
What is the SMILES notation for calcium bis(2,4-dihexylnaphthalene-1-sulfonate)?
The canonical SMILES for calcium bis(2,4-dihexylnaphthalene-1-sulfonate) is CCCCCCc1cc(CCCCCC)c2ccccc2c1S(=O)(=O)[O-].CCCCCCc1cc(CCCCCC)c2ccccc2c1S(=O)(=O)[O-].[Ca+2].
What is the InChIKey of calcium bis(2,4-dihexylnaphthalene-1-sulfonate)?
The InChIKey is SWHJONGRMCMSKI-UHFFFAOYSA-L. The full InChI is InChI=1S/2C22H32O3S.Ca/c2*1-3-5-7-9-13-18-17-19(14-10-8-6-4-2)22(26(23,24)25)21-16-12-11-15-20(18)21;/h2*11-12,15-17H,3-10,13-14H2,1-2H3,(H,23,24,25);/q;;+2/p-2.
What are the key properties of calcium bis(2,4-dihexylnaphthalene-1-sulfonate)?
calcium bis(2,4-dihexylnaphthalene-1-sulfonate) has a molecular weight of 791.19 g/mol, XLogP of 11.60, 22 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for calcium bis(2,4-dihexylnaphthalene-1-sulfonate) is sourced from PubChem (CID 101324535), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).