4,5-didodecyl-3-phenoxybenzene-1,2-disulfonic acid

C36H58O7S2 — CID 57050073

IUPAC4,5-didodecyl-3-phenoxybenzene-1,2-disulfonic acid
SMILESCCCCCCCCCCCCc1cc(S(=O)(=O)O)c(S(=O)(=O)O)c(Oc2ccccc2)c1CCCCCCCCCCCC
InChIInChI=1S/C36H58O7S2/c1-3-5-7-9-11-13-15-17-19-22-26-31-30-34(44(37,38)39)36(45(40,41)42)35(43-32-27-23-21-24-28-32)33(31)29-25-20-18-16-14-12-10-8-6-4-2/h21,23-24,27-28,30H,3-20,22,25-26,29H2,1-2H3,(H,37,38,39)(H,40,41,42)
InChIKeyJPEXWJWQCRFDJL-UHFFFAOYSA-N
MW666.99 g/mol
LogP10.90
Rot. Bonds26

About 4,5-didodecyl-3-phenoxybenzene-1,2-disulfonic acid

4,5-didodecyl-3-phenoxybenzene-1,2-disulfonic acid (PubChem CID 57050073) has the molecular formula C36H58O7S2 and a molecular weight of 666.99 g/mol. Its IUPAC name is 4,5-didodecyl-3-phenoxybenzene-1,2-disulfonic acid.

Molecular Properties

Compound Name4,5-didodecyl-3-phenoxybenzene-1,2-disulfonic acid
PubChem CID57050073
Molecular FormulaC36H58O7S2
Molecular Weight666.99 g/mol
Exact Mass666.36
IUPAC Name4,5-didodecyl-3-phenoxybenzene-1,2-disulfonic acid
SMILESCCCCCCCCCCCCc1cc(S(=O)(=O)O)c(S(=O)(=O)O)c(Oc2ccccc2)c1CCCCCCCCCCCC
InChIInChI=1S/C36H58O7S2/c1-3-5-7-9-11-13-15-17-19-22-26-31-30-34(44(37,38)39)36(45(40,41)42)35(43-32-27-23-21-24-28-32)33(31)29-25-20-18-16-14-12-10-8-6-4-2/h21,23-24,27-28,30H,3-20,22,25-26,29H2,1-2H3,(H,37,38,39)(H,40,41,42)
InChIKeyJPEXWJWQCRFDJL-UHFFFAOYSA-N
XLogP10.90
TPSA117.97 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds26
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500666.99
LogP ≤ 510.90
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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

4,5-didecyl-3-phenoxybenzene-1,2-disulfonic acid
CID 140812901
3,4-dioctylnaphthalene-1-sulfonic acid
CID 101318988
3,4-didecylnaphthalene-1-sulfonic acid
CID 101319028
4-heptyl-3-hydroxy-2-phenoxybenzenesulfonic acid
CID 101291696
4-decyl-3-hydroxy-2-phenoxybenzenesulfonic acid
CID 101294940
4-dodecyl-6-phenoxybenzene-1,3-disulfonic acid
CID 101303508
potassium 2-phenoxy-3-sulfo-6-tetradecylphenolate
CID 101297087
sodium 6-hexyl-2-phenoxy-3-sulfophenolate
CID 101291200
sodium 6-heptyl-2-phenoxy-3-sulfophenolate
CID 101291695
sodium 2-octyl-3-phenoxy-4-sulfophenolate
CID 101293670
sodium 4-dodecyl-3-phenoxy-2-sulfophenolate
CID 101295899
potassium 2-phenoxy-6-sulfo-3-tetradecylphenolate
CID 101297100

Frequently Asked Questions

What is the IUPAC name of 4,5-didodecyl-3-phenoxybenzene-1,2-disulfonic acid?
The IUPAC name of 4,5-didodecyl-3-phenoxybenzene-1,2-disulfonic acid (CID 57050073) is 4,5-didodecyl-3-phenoxybenzene-1,2-disulfonic acid.
What is the SMILES notation for 4,5-didodecyl-3-phenoxybenzene-1,2-disulfonic acid?
The canonical SMILES for 4,5-didodecyl-3-phenoxybenzene-1,2-disulfonic acid is CCCCCCCCCCCCc1cc(S(=O)(=O)O)c(S(=O)(=O)O)c(Oc2ccccc2)c1CCCCCCCCCCCC.
What is the InChIKey of 4,5-didodecyl-3-phenoxybenzene-1,2-disulfonic acid?
The InChIKey is JPEXWJWQCRFDJL-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H58O7S2/c1-3-5-7-9-11-13-15-17-19-22-26-31-30-34(44(37,38)39)36(45(40,41)42)35(43-32-27-23-21-24-28-32)33(31)29-25-20-18-16-14-12-10-8-6-4-2/h21,23-24,27-28,30H,3-20,22,25-26,29H2,1-2H3,(H,37,38,39)(H,40,41,42).
What are the key properties of 4,5-didodecyl-3-phenoxybenzene-1,2-disulfonic acid?
4,5-didodecyl-3-phenoxybenzene-1,2-disulfonic acid has a molecular weight of 666.99 g/mol, XLogP of 10.90, 26 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4,5-didodecyl-3-phenoxybenzene-1,2-disulfonic acid is sourced from PubChem (CID 57050073), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).