disodium;5-(3-dodecylphenoxy)benzene-1,3-disulfonate

C24H32Na2O7S2 — CID 101303589

IUPACdisodium;5-(3-dodecylphenoxy)benzene-1,3-disulfonate
SMILESCCCCCCCCCCCCc1cccc(Oc2cc(S(=O)(=O)[O-])cc(S(=O)(=O)[O-])c2)c1.[Na+].[Na+]
InChIInChI=1S/C24H34O7S2.2Na/c1-2-3-4-5-6-7-8-9-10-11-13-20-14-12-15-21(16-20)31-22-17-23(32(25,26)27)19-24(18-22)33(28,29)30;;/h12,14-19H,2-11,13H2,1H3,(H,25,26,27)(H,28,29,30);;/q;2*+1/p-2
InChIKeyBRAVOMMTMRORLR-UHFFFAOYSA-L
MW542.63 g/mol
LogP-0.24
Rot. Bonds15

About disodium;5-(3-dodecylphenoxy)benzene-1,3-disulfonate

disodium;5-(3-dodecylphenoxy)benzene-1,3-disulfonate (PubChem CID 101303589) has the molecular formula C24H32Na2O7S2 and a molecular weight of 542.63 g/mol. Its IUPAC name is disodium;5-(3-dodecylphenoxy)benzene-1,3-disulfonate.

Molecular Properties

Compound Namedisodium;5-(3-dodecylphenoxy)benzene-1,3-disulfonate
PubChem CID101303589
Molecular FormulaC24H32Na2O7S2
Molecular Weight542.63 g/mol
Exact Mass542.14
IUPAC Namedisodium;5-(3-dodecylphenoxy)benzene-1,3-disulfonate
SMILESCCCCCCCCCCCCc1cccc(Oc2cc(S(=O)(=O)[O-])cc(S(=O)(=O)[O-])c2)c1.[Na+].[Na+]
InChIInChI=1S/C24H34O7S2.2Na/c1-2-3-4-5-6-7-8-9-10-11-13-20-14-12-15-21(16-20)31-22-17-23(32(25,26)27)19-24(18-22)33(28,29)30;;/h12,14-19H,2-11,13H2,1H3,(H,25,26,27)(H,28,29,30);;/q;2*+1/p-2
InChIKeyBRAVOMMTMRORLR-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'}

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Related Compounds

sodium 3-pentatriacontylbenzenesulfonate
CID 101306469
sodium 3-octatetracontylbenzenesulfonate
CID 101306953
potassium 3-sulfo-5-(3-undecylphenoxy)phenolate
CID 101295720
calcium bis(3-hexacosylbenzenesulfonate)
CID 101306313
potassium 3-hexadecylbenzenesulfonate
CID 23666632
magnesium bis(3-hentriacontylbenzenesulfonate)
CID 101306401
potassium 3-hentetracontylbenzenesulfonate
CID 101306573
calcium 5-dodecyl-2-(3-sulfonatophenoxy)benzenesulfonate
CID 58843945
sodium 3-decyl-5-(3-sulfophenoxy)phenolate
CID 101295137
calcium;3-decyl-5-(3-hydroxyphenoxy)benzenesulfonic acid;3-decyl-5-(3-oxidophenoxy)benzenesulfonate
CID 101295330
calcium;3-(3-hydroxyphenoxy)-5-tetradecylbenzenesulfonic acid;3-(3-oxidophenoxy)-5-tetradecylbenzenesulfonate
CID 101297248
sodium 2-sulfo-4-(3-tridecylphenoxy)phenolate
CID 101296511

Frequently Asked Questions

What is the IUPAC name of disodium;5-(3-dodecylphenoxy)benzene-1,3-disulfonate?
The IUPAC name of disodium;5-(3-dodecylphenoxy)benzene-1,3-disulfonate (CID 101303589) is disodium;5-(3-dodecylphenoxy)benzene-1,3-disulfonate.
What is the SMILES notation for disodium;5-(3-dodecylphenoxy)benzene-1,3-disulfonate?
The canonical SMILES for disodium;5-(3-dodecylphenoxy)benzene-1,3-disulfonate is CCCCCCCCCCCCc1cccc(Oc2cc(S(=O)(=O)[O-])cc(S(=O)(=O)[O-])c2)c1.[Na+].[Na+].
What is the InChIKey of disodium;5-(3-dodecylphenoxy)benzene-1,3-disulfonate?
The InChIKey is BRAVOMMTMRORLR-UHFFFAOYSA-L. The full InChI is InChI=1S/C24H34O7S2.2Na/c1-2-3-4-5-6-7-8-9-10-11-13-20-14-12-15-21(16-20)31-22-17-23(32(25,26)27)19-24(18-22)33(28,29)30;;/h12,14-19H,2-11,13H2,1H3,(H,25,26,27)(H,28,29,30);;/q;2*+1/p-2.
What are the key properties of disodium;5-(3-dodecylphenoxy)benzene-1,3-disulfonate?
disodium;5-(3-dodecylphenoxy)benzene-1,3-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;5-(3-dodecylphenoxy)benzene-1,3-disulfonate is sourced from PubChem (CID 101303589), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).