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

C24H32Na2O7S2 — CID 22134100

IUPACdisodium;3-dodecyl-4-phenoxybenzene-1,2-disulfonate
SMILESCCCCCCCCCCCCc1c(Oc2ccccc2)ccc(S(=O)(=O)[O-])c1S(=O)(=O)[O-].[Na+].[Na+]
InChIInChI=1S/C24H34O7S2.2Na/c1-2-3-4-5-6-7-8-9-10-14-17-21-22(31-20-15-12-11-13-16-20)18-19-23(32(25,26)27)24(21)33(28,29)30;;/h11-13,15-16,18-19H,2-10,14,17H2,1H3,(H,25,26,27)(H,28,29,30);;/q;2*+1/p-2
InChIKeyFMLSWTNREBOPKP-UHFFFAOYSA-L
MW542.63 g/mol
LogP-0.24
Rot. Bonds15

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

disodium;3-dodecyl-4-phenoxybenzene-1,2-disulfonate (PubChem CID 22134100) has the molecular formula C24H32Na2O7S2 and a molecular weight of 542.63 g/mol. Its IUPAC name is disodium;3-dodecyl-4-phenoxybenzene-1,2-disulfonate.

Molecular Properties

Compound Namedisodium;3-dodecyl-4-phenoxybenzene-1,2-disulfonate
PubChem CID22134100
Molecular FormulaC24H32Na2O7S2
Molecular Weight542.63 g/mol
Exact Mass542.14
IUPAC Namedisodium;3-dodecyl-4-phenoxybenzene-1,2-disulfonate
SMILESCCCCCCCCCCCCc1c(Oc2ccccc2)ccc(S(=O)(=O)[O-])c1S(=O)(=O)[O-].[Na+].[Na+]
InChIInChI=1S/C24H34O7S2.2Na/c1-2-3-4-5-6-7-8-9-10-14-17-21-22(31-20-15-12-11-13-16-20)18-19-23(32(25,26)27)24(21)33(28,29)30;;/h11-13,15-16,18-19H,2-10,14,17H2,1H3,(H,25,26,27)(H,28,29,30);;/q;2*+1/p-2
InChIKeyFMLSWTNREBOPKP-UHFFFAOYSA-L
XLogP-0.24
TPSA123.63 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds15
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500542.63
LogP ≤ 5-0.24
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'}

Analyze disodium;3-dodecyl-4-phenoxybenzene-1,2-disulfonate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of disodium;3-dodecyl-4-phenoxybenzene-1,2-disulfonate?
The IUPAC name of disodium;3-dodecyl-4-phenoxybenzene-1,2-disulfonate (CID 22134100) is disodium;3-dodecyl-4-phenoxybenzene-1,2-disulfonate.
What is the SMILES notation for disodium;3-dodecyl-4-phenoxybenzene-1,2-disulfonate?
The canonical SMILES for disodium;3-dodecyl-4-phenoxybenzene-1,2-disulfonate is CCCCCCCCCCCCc1c(Oc2ccccc2)ccc(S(=O)(=O)[O-])c1S(=O)(=O)[O-].[Na+].[Na+].
What is the InChIKey of disodium;3-dodecyl-4-phenoxybenzene-1,2-disulfonate?
The InChIKey is FMLSWTNREBOPKP-UHFFFAOYSA-L. The full InChI is InChI=1S/C24H34O7S2.2Na/c1-2-3-4-5-6-7-8-9-10-14-17-21-22(31-20-15-12-11-13-16-20)18-19-23(32(25,26)27)24(21)33(28,29)30;;/h11-13,15-16,18-19H,2-10,14,17H2,1H3,(H,25,26,27)(H,28,29,30);;/q;2*+1/p-2.
What are the key properties of disodium;3-dodecyl-4-phenoxybenzene-1,2-disulfonate?
disodium;3-dodecyl-4-phenoxybenzene-1,2-disulfonate has a molecular weight of 542.63 g/mol, XLogP of -0.24, 15 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for disodium;3-dodecyl-4-phenoxybenzene-1,2-disulfonate is sourced from PubChem (CID 22134100), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).