calcium bis(4-nonatriacontylbenzenesulfonate)

C90H166CaO6S2 — CID 101306547

IUPACcalcium bis(4-nonatriacontylbenzenesulfonate)
SMILESCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCc1ccc(S(=O)(=O)[O-])cc1.CCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCc1ccc(S(=O)(=O)[O-])cc1.[Ca+2]
InChIInChI=1S/2C45H84O3S.Ca/c2*1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25-26-27-28-29-30-31-32-33-34-35-36-37-38-39-44-40-42-45(43-41-44)49(46,47)48;/h2*40-43H,2-39H2,1H3,(H,46,47,48);/q;;+2/p-2
InChIKeyCFNFJYVEZHFEKV-UHFFFAOYSA-L
MW1448.52 g/mol
LogP30.79
Rot. Bonds78

About calcium bis(4-nonatriacontylbenzenesulfonate)

calcium bis(4-nonatriacontylbenzenesulfonate) (PubChem CID 101306547) has the molecular formula C90H166CaO6S2 and a molecular weight of 1448.52 g/mol. Its IUPAC name is calcium bis(4-nonatriacontylbenzenesulfonate).

Molecular Properties

Compound Namecalcium bis(4-nonatriacontylbenzenesulfonate)
PubChem CID101306547
Molecular FormulaC90H166CaO6S2
Molecular Weight1448.52 g/mol
Exact Mass1447.18
IUPAC Namecalcium bis(4-nonatriacontylbenzenesulfonate)
SMILESCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCc1ccc(S(=O)(=O)[O-])cc1.CCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCc1ccc(S(=O)(=O)[O-])cc1.[Ca+2]
InChIInChI=1S/2C45H84O3S.Ca/c2*1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25-26-27-28-29-30-31-32-33-34-35-36-37-38-39-44-40-42-45(43-41-44)49(46,47)48;/h2*40-43H,2-39H2,1H3,(H,46,47,48);/q;;+2/p-2
InChIKeyCFNFJYVEZHFEKV-UHFFFAOYSA-L
XLogP30.79
TPSA114.40 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds78
Heavy Atoms99
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001448.52
LogP ≤ 530.79
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

calcium bis(4-tetratetracontylbenzenesulfonate)
CID 101306636
calcium bis(4-tritetracontylbenzenesulfonate)
CID 101306618
4-nonylbenzenesulfonate
CID 15764481
4-icosylbenzenesulfonate
CID 59513322
azanium 4-tridecylbenzenesulfonate
CID 22833410
barium(2+);bis(4-pentacosylbenzenesulfonate)
CID 101306304
sodium 4-pentatetracontylbenzenesulfonate
CID 101306653
zinc bis(4-undecylbenzenesulfonate)
CID 101317785
potassium 4-hentetracontylbenzenesulfonate
CID 101306579
potassium 4-tetratriacontylbenzenesulfonate
CID 101306457
potassium 4-heptylbenzenesulfonate
CID 23687482
barium(2+);bis(4-tritetracontylbenzenesulfonate)
CID 101306620

Frequently Asked Questions

What is the IUPAC name of calcium bis(4-nonatriacontylbenzenesulfonate)?
The IUPAC name of calcium bis(4-nonatriacontylbenzenesulfonate) (CID 101306547) is calcium bis(4-nonatriacontylbenzenesulfonate).
What is the SMILES notation for calcium bis(4-nonatriacontylbenzenesulfonate)?
The canonical SMILES for calcium bis(4-nonatriacontylbenzenesulfonate) is CCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCc1ccc(S(=O)(=O)[O-])cc1.CCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCc1ccc(S(=O)(=O)[O-])cc1.[Ca+2].
What is the InChIKey of calcium bis(4-nonatriacontylbenzenesulfonate)?
The InChIKey is CFNFJYVEZHFEKV-UHFFFAOYSA-L. The full InChI is InChI=1S/2C45H84O3S.Ca/c2*1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25-26-27-28-29-30-31-32-33-34-35-36-37-38-39-44-40-42-45(43-41-44)49(46,47)48;/h2*40-43H,2-39H2,1H3,(H,46,47,48);/q;;+2/p-2.
What are the key properties of calcium bis(4-nonatriacontylbenzenesulfonate)?
calcium bis(4-nonatriacontylbenzenesulfonate) has a molecular weight of 1448.52 g/mol, XLogP of 30.79, 78 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for calcium bis(4-nonatriacontylbenzenesulfonate) is sourced from PubChem (CID 101306547), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).