disodium;1-dodecyl-2-phenoxybenzene;sulfonato sulfate

C24H34Na2O8S2 — CID 159843124

IUPACdisodium;1-dodecyl-2-phenoxybenzene;sulfonato sulfate
SMILESCCCCCCCCCCCCc1ccccc1Oc1ccccc1.O=S(=O)([O-])OS(=O)(=O)[O-].[Na+].[Na+]
InChIInChI=1S/C24H34O.2Na.H2O7S2/c1-2-3-4-5-6-7-8-9-10-12-17-22-18-15-16-21-24(22)25-23-19-13-11-14-20-23;;;1-8(2,3)7-9(4,5)6/h11,13-16,18-21H,2-10,12,17H2,1H3;;;(H,1,2,3)(H,4,5,6)/q;2*+1;/p-2
InChIKeyHCKDRSZSSZNBCM-UHFFFAOYSA-L
MW560.64 g/mol
LogP-0.13
Rot. Bonds15

About disodium;1-dodecyl-2-phenoxybenzene;sulfonato sulfate

disodium;1-dodecyl-2-phenoxybenzene;sulfonato sulfate (PubChem CID 159843124) has the molecular formula C24H34Na2O8S2 and a molecular weight of 560.64 g/mol. Its IUPAC name is disodium;1-dodecyl-2-phenoxybenzene;sulfonato sulfate.

Molecular Properties

Compound Namedisodium;1-dodecyl-2-phenoxybenzene;sulfonato sulfate
PubChem CID159843124
Molecular FormulaC24H34Na2O8S2
Molecular Weight560.64 g/mol
Exact Mass560.15
IUPAC Namedisodium;1-dodecyl-2-phenoxybenzene;sulfonato sulfate
SMILESCCCCCCCCCCCCc1ccccc1Oc1ccccc1.O=S(=O)([O-])OS(=O)(=O)[O-].[Na+].[Na+]
InChIInChI=1S/C24H34O.2Na.H2O7S2/c1-2-3-4-5-6-7-8-9-10-12-17-22-18-15-16-21-24(22)25-23-19-13-11-14-20-23;;;1-8(2,3)7-9(4,5)6/h11,13-16,18-21H,2-10,12,17H2,1H3;;;(H,1,2,3)(H,4,5,6)/q;2*+1;/p-2
InChIKeyHCKDRSZSSZNBCM-UHFFFAOYSA-L
XLogP-0.13
TPSA132.86 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds15
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500560.64
LogP ≤ 5-0.13
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}, {'alert_name': 'sulphate', 'substructure': 'N/A'}

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Related Compounds

1-pentadecyl-2-phenoxybenzene
CID 101290758
sodium;1-nonyl-2-(2-nonylphenoxy)benzene;sulfate
CID 5463920
disodium;1-hexadecyl-2-(2-hexadecylphenoxy)benzene;hydride
CID 175018973
sodium;1-dodecyl-2-(2-dodecylphenoxy)benzene;hydride
CID 173150069
sodium;1,2-didodecyl-3-phenoxybenzene;hydride
CID 173221313
azane;1-nonyl-2-(2-nonylphenoxy)benzene;sulfuric acid
CID 172996794
1-heptadecyl-2-(4-heptadecylphenoxy)benzene
CID 101292205
1-ethyl-2-octyl-3-phenoxybenzene
CID 141216641
sodium 2-sulfo-4-(2-tridecylphenoxy)phenolate
CID 101296509
sodium [1,1-diethoxy-2-(2-octylphenoxy)ethyl] sulfate
CID 23719076
disodium;3-nonyl-4-phenoxybenzene-1,2-disulfonate
CID 23198636
sodium 2-[2-(2-nonylphenoxy)ethoxy]ethyl sulfate
CID 161424912

Frequently Asked Questions

What is the IUPAC name of disodium;1-dodecyl-2-phenoxybenzene;sulfonato sulfate?
The IUPAC name of disodium;1-dodecyl-2-phenoxybenzene;sulfonato sulfate (CID 159843124) is disodium;1-dodecyl-2-phenoxybenzene;sulfonato sulfate.
What is the SMILES notation for disodium;1-dodecyl-2-phenoxybenzene;sulfonato sulfate?
The canonical SMILES for disodium;1-dodecyl-2-phenoxybenzene;sulfonato sulfate is CCCCCCCCCCCCc1ccccc1Oc1ccccc1.O=S(=O)([O-])OS(=O)(=O)[O-].[Na+].[Na+].
What is the InChIKey of disodium;1-dodecyl-2-phenoxybenzene;sulfonato sulfate?
The InChIKey is HCKDRSZSSZNBCM-UHFFFAOYSA-L. The full InChI is InChI=1S/C24H34O.2Na.H2O7S2/c1-2-3-4-5-6-7-8-9-10-12-17-22-18-15-16-21-24(22)25-23-19-13-11-14-20-23;;;1-8(2,3)7-9(4,5)6/h11,13-16,18-21H,2-10,12,17H2,1H3;;;(H,1,2,3)(H,4,5,6)/q;2*+1;/p-2.
What are the key properties of disodium;1-dodecyl-2-phenoxybenzene;sulfonato sulfate?
disodium;1-dodecyl-2-phenoxybenzene;sulfonato sulfate has a molecular weight of 560.64 g/mol, XLogP of -0.13, 15 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for disodium;1-dodecyl-2-phenoxybenzene;sulfonato sulfate is sourced from PubChem (CID 159843124), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).