disodium;3-nonyl-4-phenoxybenzene-1,2-disulfonate

C21H26Na2O7S2 — CID 23198636

IUPACdisodium;3-nonyl-4-phenoxybenzene-1,2-disulfonate
SMILESCCCCCCCCCc1c(Oc2ccccc2)ccc(S(=O)(=O)[O-])c1S(=O)(=O)[O-].[Na+].[Na+]
InChIInChI=1S/C21H28O7S2.2Na/c1-2-3-4-5-6-7-11-14-18-19(28-17-12-9-8-10-13-17)15-16-20(29(22,23)24)21(18)30(25,26)27;;/h8-10,12-13,15-16H,2-7,11,14H2,1H3,(H,22,23,24)(H,25,26,27);;/q;2*+1/p-2
InChIKeyXTISACRIBYIVMV-UHFFFAOYSA-L
MW500.55 g/mol
LogP-1.41
Rot. Bonds12

About disodium;3-nonyl-4-phenoxybenzene-1,2-disulfonate

disodium;3-nonyl-4-phenoxybenzene-1,2-disulfonate (PubChem CID 23198636) has the molecular formula C21H26Na2O7S2 and a molecular weight of 500.55 g/mol. Its IUPAC name is disodium;3-nonyl-4-phenoxybenzene-1,2-disulfonate.

Molecular Properties

Compound Namedisodium;3-nonyl-4-phenoxybenzene-1,2-disulfonate
PubChem CID23198636
Molecular FormulaC21H26Na2O7S2
Molecular Weight500.55 g/mol
Exact Mass500.09
IUPAC Namedisodium;3-nonyl-4-phenoxybenzene-1,2-disulfonate
SMILESCCCCCCCCCc1c(Oc2ccccc2)ccc(S(=O)(=O)[O-])c1S(=O)(=O)[O-].[Na+].[Na+]
InChIInChI=1S/C21H28O7S2.2Na/c1-2-3-4-5-6-7-11-14-18-19(28-17-12-9-8-10-13-17)15-16-20(29(22,23)24)21(18)30(25,26)27;;/h8-10,12-13,15-16H,2-7,11,14H2,1H3,(H,22,23,24)(H,25,26,27);;/q;2*+1/p-2
InChIKeyXTISACRIBYIVMV-UHFFFAOYSA-L
XLogP-1.41
TPSA123.63 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds12
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500500.55
LogP ≤ 5-1.41
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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;3-decyl-2-hydroxy-4-phenoxybenzenesulfonic acid;3-decyl-2-oxido-4-phenoxybenzenesulfonate
CID 101295305
3-decyl-2-hydroxy-4-phenoxybenzenesulfonic acid
CID 101294970
2-hydroxy-3-octyl-4-phenoxybenzenesulfonic acid
CID 101293697
potassium 2-hexyl-6-phenoxy-3-sulfophenolate
CID 101291177
sodium 2-(4-dodecylphenoxy)benzenesulfonate
CID 23710651
calcium;2-hexyl-3-hydroxy-6-phenoxybenzenesulfonic acid;2-hexyl-3-oxido-6-phenoxybenzenesulfonate
CID 101291222
calcium;3-hydroxy-6-phenoxy-2-tetradecylbenzenesulfonic acid;3-oxido-6-phenoxy-2-tetradecylbenzenesulfonate
CID 101297199
disodium;1-dodecyl-2-phenoxybenzene;sulfonato sulfate
CID 159843124
sodium 2-octyl-3-phenoxy-4-sulfophenolate
CID 101293670
1-ethyl-2-octyl-3-phenoxybenzene
CID 141216641
calcium;2-hydroxy-3-nonyl-6-phenoxybenzenesulfonic acid;3-nonyl-2-oxido-6-phenoxybenzenesulfonate
CID 101294491
calcium;2-hydroxy-6-phenoxy-3-tetradecylbenzenesulfonic acid;2-oxido-6-phenoxy-3-tetradecylbenzenesulfonate
CID 101297202

Frequently Asked Questions

What is the IUPAC name of disodium;3-nonyl-4-phenoxybenzene-1,2-disulfonate?
The IUPAC name of disodium;3-nonyl-4-phenoxybenzene-1,2-disulfonate (CID 23198636) is disodium;3-nonyl-4-phenoxybenzene-1,2-disulfonate.
What is the SMILES notation for disodium;3-nonyl-4-phenoxybenzene-1,2-disulfonate?
The canonical SMILES for disodium;3-nonyl-4-phenoxybenzene-1,2-disulfonate is CCCCCCCCCc1c(Oc2ccccc2)ccc(S(=O)(=O)[O-])c1S(=O)(=O)[O-].[Na+].[Na+].
What is the InChIKey of disodium;3-nonyl-4-phenoxybenzene-1,2-disulfonate?
The InChIKey is XTISACRIBYIVMV-UHFFFAOYSA-L. The full InChI is InChI=1S/C21H28O7S2.2Na/c1-2-3-4-5-6-7-11-14-18-19(28-17-12-9-8-10-13-17)15-16-20(29(22,23)24)21(18)30(25,26)27;;/h8-10,12-13,15-16H,2-7,11,14H2,1H3,(H,22,23,24)(H,25,26,27);;/q;2*+1/p-2.
What are the key properties of disodium;3-nonyl-4-phenoxybenzene-1,2-disulfonate?
disodium;3-nonyl-4-phenoxybenzene-1,2-disulfonate has a molecular weight of 500.55 g/mol, XLogP of -1.41, 12 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for disodium;3-nonyl-4-phenoxybenzene-1,2-disulfonate is sourced from PubChem (CID 23198636), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).