calcium bis(3-hexacosylbenzenesulfonate)

C64H114CaO6S2 — CID 101306313

IUPACcalcium bis(3-hexacosylbenzenesulfonate)
SMILESCCCCCCCCCCCCCCCCCCCCCCCCCCc1cccc(S(=O)(=O)[O-])c1.CCCCCCCCCCCCCCCCCCCCCCCCCCc1cccc(S(=O)(=O)[O-])c1.[Ca+2]
InChIInChI=1S/2C32H58O3S.Ca/c2*1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25-27-31-28-26-29-32(30-31)36(33,34)35;/h2*26,28-30H,2-25,27H2,1H3,(H,33,34,35);/q;;+2/p-2
InChIKeyBQYLYYFUEKUXMI-UHFFFAOYSA-L
MW1083.82 g/mol
LogP20.65
Rot. Bonds52

About calcium bis(3-hexacosylbenzenesulfonate)

calcium bis(3-hexacosylbenzenesulfonate) (PubChem CID 101306313) has the molecular formula C64H114CaO6S2 and a molecular weight of 1083.82 g/mol. Its IUPAC name is calcium bis(3-hexacosylbenzenesulfonate).

Molecular Properties

Compound Namecalcium bis(3-hexacosylbenzenesulfonate)
PubChem CID101306313
Molecular FormulaC64H114CaO6S2
Molecular Weight1083.82 g/mol
Exact Mass1082.77
IUPAC Namecalcium bis(3-hexacosylbenzenesulfonate)
SMILESCCCCCCCCCCCCCCCCCCCCCCCCCCc1cccc(S(=O)(=O)[O-])c1.CCCCCCCCCCCCCCCCCCCCCCCCCCc1cccc(S(=O)(=O)[O-])c1.[Ca+2]
InChIInChI=1S/2C32H58O3S.Ca/c2*1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25-27-31-28-26-29-32(30-31)36(33,34)35;/h2*26,28-30H,2-25,27H2,1H3,(H,33,34,35);/q;;+2/p-2
InChIKeyBQYLYYFUEKUXMI-UHFFFAOYSA-L
XLogP20.65
TPSA114.40 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds52
Heavy Atoms73
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001083.82
LogP ≤ 520.65
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

sodium 3-pentatriacontylbenzenesulfonate
CID 101306469
potassium 3-hexadecylbenzenesulfonate
CID 23666632
magnesium bis(3-hentriacontylbenzenesulfonate)
CID 101306401
potassium 3-hentetracontylbenzenesulfonate
CID 101306573
sodium 3-octatetracontylbenzenesulfonate
CID 101306953
3-henicosylbenzenesulfonic acid
CID 101306236
3-nonacosylbenzenesulfonic acid
CID 101306363
3-nonylbenzenesulfonic acid
CID 14941614
calcium bis(4-tritetracontylbenzenesulfonate)
CID 101306618
calcium bis(4-tetratetracontylbenzenesulfonate)
CID 101306636
calcium bis(4-nonatriacontylbenzenesulfonate)
CID 101306547
sodium 3,5-dihexylbenzenesulfonate
CID 20871089

Frequently Asked Questions

What is the IUPAC name of calcium bis(3-hexacosylbenzenesulfonate)?
The IUPAC name of calcium bis(3-hexacosylbenzenesulfonate) (CID 101306313) is calcium bis(3-hexacosylbenzenesulfonate).
What is the SMILES notation for calcium bis(3-hexacosylbenzenesulfonate)?
The canonical SMILES for calcium bis(3-hexacosylbenzenesulfonate) is CCCCCCCCCCCCCCCCCCCCCCCCCCc1cccc(S(=O)(=O)[O-])c1.CCCCCCCCCCCCCCCCCCCCCCCCCCc1cccc(S(=O)(=O)[O-])c1.[Ca+2].
What is the InChIKey of calcium bis(3-hexacosylbenzenesulfonate)?
The InChIKey is BQYLYYFUEKUXMI-UHFFFAOYSA-L. The full InChI is InChI=1S/2C32H58O3S.Ca/c2*1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25-27-31-28-26-29-32(30-31)36(33,34)35;/h2*26,28-30H,2-25,27H2,1H3,(H,33,34,35);/q;;+2/p-2.
What are the key properties of calcium bis(3-hexacosylbenzenesulfonate)?
calcium bis(3-hexacosylbenzenesulfonate) has a molecular weight of 1083.82 g/mol, XLogP of 20.65, 52 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for calcium bis(3-hexacosylbenzenesulfonate) is sourced from PubChem (CID 101306313), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).