calcium bis(3,8-dihexylnaphthalene-1-sulfonate)

C44H62CaO6S2 — CID 101324544

IUPACcalcium bis(3,8-dihexylnaphthalene-1-sulfonate)
SMILESCCCCCCc1cc(S(=O)(=O)[O-])c2c(CCCCCC)cccc2c1.CCCCCCc1cc(S(=O)(=O)[O-])c2c(CCCCCC)cccc2c1.[Ca+2]
InChIInChI=1S/2C22H32O3S.Ca/c2*1-3-5-7-9-12-18-16-20-15-11-14-19(13-10-8-6-4-2)22(20)21(17-18)26(23,24)25;/h2*11,14-17H,3-10,12-13H2,1-2H3,(H,23,24,25);/q;;+2/p-2
InChIKeyRVKQGFAWBVWKFO-UHFFFAOYSA-L
MW791.19 g/mol
LogP11.60
Rot. Bonds22

About calcium bis(3,8-dihexylnaphthalene-1-sulfonate)

calcium bis(3,8-dihexylnaphthalene-1-sulfonate) (PubChem CID 101324544) has the molecular formula C44H62CaO6S2 and a molecular weight of 791.19 g/mol. Its IUPAC name is calcium bis(3,8-dihexylnaphthalene-1-sulfonate).

Molecular Properties

Compound Namecalcium bis(3,8-dihexylnaphthalene-1-sulfonate)
PubChem CID101324544
Molecular FormulaC44H62CaO6S2
Molecular Weight791.19 g/mol
Exact Mass790.36
IUPAC Namecalcium bis(3,8-dihexylnaphthalene-1-sulfonate)
SMILESCCCCCCc1cc(S(=O)(=O)[O-])c2c(CCCCCC)cccc2c1.CCCCCCc1cc(S(=O)(=O)[O-])c2c(CCCCCC)cccc2c1.[Ca+2]
InChIInChI=1S/2C22H32O3S.Ca/c2*1-3-5-7-9-12-18-16-20-15-11-14-19(13-10-8-6-4-2)22(20)21(17-18)26(23,24)25;/h2*11,14-17H,3-10,12-13H2,1-2H3,(H,23,24,25);/q;;+2/p-2
InChIKeyRVKQGFAWBVWKFO-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 3,8-di(tridecyl)naphthalene-1-sulfonate
CID 101322702
barium(2+);bis(3,8-di(heptadecyl)naphthalene-1-sulfonate)
CID 101319319
calcium bis(6,8-didecylnaphthalene-1-sulfonate)
CID 101324631
potassium 6,8-dihexylnaphthalene-1-sulfonate
CID 101322564
barium(2+);bis(6,8-dioctadecylnaphthalene-1-sulfonate)
CID 101319378
potassium 6,8-didodecylnaphthalene-1-sulfonate
CID 101322690
calcium bis(8-decylnaphthalene-1-sulfonate)
CID 101317395
sodium 8-tridecylnaphthalene-1-sulfonate
CID 101317063
potassium 8-dodecylnaphthalene-1-sulfonate
CID 101317233
potassium 8-heptylnaphthalene-1-sulfonate
CID 101317166
sodium 8-hexylnaphthalene-1-sulfonate
CID 101315168
calcium bis(3-decylnaphthalene-1-sulfonate)
CID 101317390

Frequently Asked Questions

What is the IUPAC name of calcium bis(3,8-dihexylnaphthalene-1-sulfonate)?
The IUPAC name of calcium bis(3,8-dihexylnaphthalene-1-sulfonate) (CID 101324544) is calcium bis(3,8-dihexylnaphthalene-1-sulfonate).
What is the SMILES notation for calcium bis(3,8-dihexylnaphthalene-1-sulfonate)?
The canonical SMILES for calcium bis(3,8-dihexylnaphthalene-1-sulfonate) is CCCCCCc1cc(S(=O)(=O)[O-])c2c(CCCCCC)cccc2c1.CCCCCCc1cc(S(=O)(=O)[O-])c2c(CCCCCC)cccc2c1.[Ca+2].
What is the InChIKey of calcium bis(3,8-dihexylnaphthalene-1-sulfonate)?
The InChIKey is RVKQGFAWBVWKFO-UHFFFAOYSA-L. The full InChI is InChI=1S/2C22H32O3S.Ca/c2*1-3-5-7-9-12-18-16-20-15-11-14-19(13-10-8-6-4-2)22(20)21(17-18)26(23,24)25;/h2*11,14-17H,3-10,12-13H2,1-2H3,(H,23,24,25);/q;;+2/p-2.
What are the key properties of calcium bis(3,8-dihexylnaphthalene-1-sulfonate)?
calcium bis(3,8-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(3,8-dihexylnaphthalene-1-sulfonate) is sourced from PubChem (CID 101324544), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).