calcium;2,3-di(nonyl)naphthalene-1-sulfonic acid;hydride

C28H46CaO3S — CID 173226904

IUPACcalcium;2,3-di(nonyl)naphthalene-1-sulfonic acid;hydride
SMILESCCCCCCCCCc1cc2ccccc2c(S(=O)(=O)O)c1CCCCCCCCC.[Ca+2].[H-].[H-]
InChIInChI=1S/C28H44O3S.Ca.2H/c1-3-5-7-9-11-13-15-19-24-23-25-20-17-18-22-27(25)28(32(29,30)31)26(24)21-16-14-12-10-8-6-4-2;;;/h17-18,20,22-23H,3-16,19,21H2,1-2H3,(H,29,30,31);;;/q;+2;2*-1
InChIKeyRZQLYBUHQPSGDV-UHFFFAOYSA-N
MW502.82 g/mol
LogP8.52
Rot. Bonds17

About calcium;2,3-di(nonyl)naphthalene-1-sulfonic acid;hydride

calcium;2,3-di(nonyl)naphthalene-1-sulfonic acid;hydride (PubChem CID 173226904) has the molecular formula C28H46CaO3S and a molecular weight of 502.82 g/mol. Its IUPAC name is calcium;2,3-di(nonyl)naphthalene-1-sulfonic acid;hydride.

Molecular Properties

Compound Namecalcium;2,3-di(nonyl)naphthalene-1-sulfonic acid;hydride
PubChem CID173226904
Molecular FormulaC28H46CaO3S
Molecular Weight502.82 g/mol
Exact Mass502.28
IUPAC Namecalcium;2,3-di(nonyl)naphthalene-1-sulfonic acid;hydride
SMILESCCCCCCCCCc1cc2ccccc2c(S(=O)(=O)O)c1CCCCCCCCC.[Ca+2].[H-].[H-]
InChIInChI=1S/C28H44O3S.Ca.2H/c1-3-5-7-9-11-13-15-19-24-23-25-20-17-18-22-27(25)28(32(29,30)31)26(24)21-16-14-12-10-8-6-4-2;;;/h17-18,20,22-23H,3-16,19,21H2,1-2H3,(H,29,30,31);;;/q;+2;2*-1
InChIKeyRZQLYBUHQPSGDV-UHFFFAOYSA-N
XLogP8.52
TPSA54.37 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds17
Heavy Atoms33
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500502.82
LogP ≤ 58.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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

2,3-dihexylnaphthalene-1-sulfonic acid;formaldehyde
CID 130237556
3,4-di(nonyl)naphthalene-1,2-disulfonic acid;2,3-di(nonyl)naphthalene-1-sulfonic acid
CID 161462295
2,3-di(nonyl)naphthalene-1-sulfonic acid;N-ethylethanamine
CID 173222195
CID 87740772
CID 87740772
1,3-dioctylnaphthalene-2-sulfonic acid
CID 101319467
3-octylnaphthalene-1,2-disulfonic acid
CID 18944571
dicalcium;tetrakis(2,3-di(nonyl)naphthalene-1-sulfonate)
CID 139618669
2,3-di(nonyl)naphthalene-1-sulfonic acid;2-methylpentane-1,1-diamine
CID 87528492
lithium 2,3-di(undecyl)naphthalene-1-sulfonate
CID 139620660
2,3-di(nonyl)naphthalene-1-sulfonamide
CID 163976161
calcium;2-dodecylnaphthalene-1-sulfonic acid;hydride
CID 173426649
azane;2,3-bis(10-methylundecyl)naphthalene-1-sulfonic acid
CID 138400443

Frequently Asked Questions

What is the IUPAC name of calcium;2,3-di(nonyl)naphthalene-1-sulfonic acid;hydride?
The IUPAC name of calcium;2,3-di(nonyl)naphthalene-1-sulfonic acid;hydride (CID 173226904) is calcium;2,3-di(nonyl)naphthalene-1-sulfonic acid;hydride.
What is the SMILES notation for calcium;2,3-di(nonyl)naphthalene-1-sulfonic acid;hydride?
The canonical SMILES for calcium;2,3-di(nonyl)naphthalene-1-sulfonic acid;hydride is CCCCCCCCCc1cc2ccccc2c(S(=O)(=O)O)c1CCCCCCCCC.[Ca+2].[H-].[H-].
What is the InChIKey of calcium;2,3-di(nonyl)naphthalene-1-sulfonic acid;hydride?
The InChIKey is RZQLYBUHQPSGDV-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H44O3S.Ca.2H/c1-3-5-7-9-11-13-15-19-24-23-25-20-17-18-22-27(25)28(32(29,30)31)26(24)21-16-14-12-10-8-6-4-2;;;/h17-18,20,22-23H,3-16,19,21H2,1-2H3,(H,29,30,31);;;/q;+2;2*-1.
What are the key properties of calcium;2,3-di(nonyl)naphthalene-1-sulfonic acid;hydride?
calcium;2,3-di(nonyl)naphthalene-1-sulfonic acid;hydride has a molecular weight of 502.82 g/mol, XLogP of 8.52, 17 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for calcium;2,3-di(nonyl)naphthalene-1-sulfonic acid;hydride is sourced from PubChem (CID 173226904), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).