calcium bis(1-nonylnaphthalene-2-sulfonate)

C38H50CaO6S2 — CID 101317382

IUPACcalcium bis(1-nonylnaphthalene-2-sulfonate)
SMILESCCCCCCCCCc1c(S(=O)(=O)[O-])ccc2ccccc12.CCCCCCCCCc1c(S(=O)(=O)[O-])ccc2ccccc12.[Ca+2]
InChIInChI=1S/2C19H26O3S.Ca/c2*1-2-3-4-5-6-7-8-13-18-17-12-10-9-11-16(17)14-15-19(18)23(20,21)22;/h2*9-12,14-15H,2-8,13H2,1H3,(H,20,21,22);/q;;+2/p-2
InChIKeyYTLSYSDZNYPBBN-UHFFFAOYSA-L
MW707.02 g/mol
LogP9.69
Rot. Bonds18

About calcium bis(1-nonylnaphthalene-2-sulfonate)

calcium bis(1-nonylnaphthalene-2-sulfonate) (PubChem CID 101317382) has the molecular formula C38H50CaO6S2 and a molecular weight of 707.02 g/mol. Its IUPAC name is calcium bis(1-nonylnaphthalene-2-sulfonate).

Molecular Properties

Compound Namecalcium bis(1-nonylnaphthalene-2-sulfonate)
PubChem CID101317382
Molecular FormulaC38H50CaO6S2
Molecular Weight707.02 g/mol
Exact Mass706.27
IUPAC Namecalcium bis(1-nonylnaphthalene-2-sulfonate)
SMILESCCCCCCCCCc1c(S(=O)(=O)[O-])ccc2ccccc12.CCCCCCCCCc1c(S(=O)(=O)[O-])ccc2ccccc12.[Ca+2]
InChIInChI=1S/2C19H26O3S.Ca/c2*1-2-3-4-5-6-7-8-13-18-17-12-10-9-11-16(17)14-15-19(18)23(20,21)22;/h2*9-12,14-15H,2-8,13H2,1H3,(H,20,21,22);/q;;+2/p-2
InChIKeyYTLSYSDZNYPBBN-UHFFFAOYSA-L
XLogP9.69
TPSA114.40 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds18
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500707.02
LogP ≤ 59.69
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 1-pentylnaphthalene-2-sulfonate
CID 101315157
potassium 1-butylnaphthalene-2-sulfonate
CID 101317127
sodium 3,4-di(tridecyl)naphthalene-2-sulfonate
CID 101325168
barium(2+);bis(3,4-di(nonyl)naphthalene-2-sulfonate)
CID 15173919
calcium bis(1,6-di(undecyl)naphthalene-2-sulfonate)
CID 101325414
barium(2+);bis(1,6-dihexadecylnaphthalene-2-sulfonate)
CID 101319764
barium(2+);bis(1,6-di(undecyl)naphthalene-2-sulfonate)
CID 101319556
sodium 1,7-di(tetradecyl)naphthalene-2-sulfonate
CID 101325187
sodium 1,7-di(tridecyl)naphthalene-2-sulfonate
CID 101325166
sodium 1,7-dioctylnaphthalene-2-sulfonate
CID 101325061
barium(2+);bis(1,7-dioctylnaphthalene-2-sulfonate)
CID 101319474
sodium 1,5-didecylnaphthalene-2-sulfonate
CID 101325101

Frequently Asked Questions

What is the IUPAC name of calcium bis(1-nonylnaphthalene-2-sulfonate)?
The IUPAC name of calcium bis(1-nonylnaphthalene-2-sulfonate) (CID 101317382) is calcium bis(1-nonylnaphthalene-2-sulfonate).
What is the SMILES notation for calcium bis(1-nonylnaphthalene-2-sulfonate)?
The canonical SMILES for calcium bis(1-nonylnaphthalene-2-sulfonate) is CCCCCCCCCc1c(S(=O)(=O)[O-])ccc2ccccc12.CCCCCCCCCc1c(S(=O)(=O)[O-])ccc2ccccc12.[Ca+2].
What is the InChIKey of calcium bis(1-nonylnaphthalene-2-sulfonate)?
The InChIKey is YTLSYSDZNYPBBN-UHFFFAOYSA-L. The full InChI is InChI=1S/2C19H26O3S.Ca/c2*1-2-3-4-5-6-7-8-13-18-17-12-10-9-11-16(17)14-15-19(18)23(20,21)22;/h2*9-12,14-15H,2-8,13H2,1H3,(H,20,21,22);/q;;+2/p-2.
What are the key properties of calcium bis(1-nonylnaphthalene-2-sulfonate)?
calcium bis(1-nonylnaphthalene-2-sulfonate) has a molecular weight of 707.02 g/mol, XLogP of 9.69, 18 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for calcium bis(1-nonylnaphthalene-2-sulfonate) is sourced from PubChem (CID 101317382), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).