azane;2-dodecyl-4-(4-sulfophenoxy)benzenesulfonic acid

C24H40N2O7S2 — CID 170845308

IUPACazane;2-dodecyl-4-(4-sulfophenoxy)benzenesulfonic acid
SMILESCCCCCCCCCCCCc1cc(Oc2ccc(S(=O)(=O)O)cc2)ccc1S(=O)(=O)O.N.N
InChIInChI=1S/C24H34O7S2.2H3N/c1-2-3-4-5-6-7-8-9-10-11-12-20-19-22(15-18-24(20)33(28,29)30)31-21-13-16-23(17-14-21)32(25,26)27;;/h13-19H,2-12H2,1H3,(H,25,26,27)(H,28,29,30);2*1H3
InChIKeyBDEGCBYFVTXJKF-UHFFFAOYSA-N
MW532.73 g/mol
LogP6.76
Rot. Bonds15

About azane;2-dodecyl-4-(4-sulfophenoxy)benzenesulfonic acid

azane;2-dodecyl-4-(4-sulfophenoxy)benzenesulfonic acid (PubChem CID 170845308) has the molecular formula C24H40N2O7S2 and a molecular weight of 532.73 g/mol. Its IUPAC name is azane;2-dodecyl-4-(4-sulfophenoxy)benzenesulfonic acid.

Molecular Properties

Compound Nameazane;2-dodecyl-4-(4-sulfophenoxy)benzenesulfonic acid
PubChem CID170845308
Molecular FormulaC24H40N2O7S2
Molecular Weight532.73 g/mol
Exact Mass532.23
IUPAC Nameazane;2-dodecyl-4-(4-sulfophenoxy)benzenesulfonic acid
SMILESCCCCCCCCCCCCc1cc(Oc2ccc(S(=O)(=O)O)cc2)ccc1S(=O)(=O)O.N.N
InChIInChI=1S/C24H34O7S2.2H3N/c1-2-3-4-5-6-7-8-9-10-11-12-20-19-22(15-18-24(20)33(28,29)30)31-21-13-16-23(17-14-21)32(25,26)27;;/h13-19H,2-12H2,1H3,(H,25,26,27)(H,28,29,30);2*1H3
InChIKeyBDEGCBYFVTXJKF-UHFFFAOYSA-N
XLogP6.76
TPSA187.97 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds15
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500532.73
LogP ≤ 56.76
H-Bond Donors ≤ 54
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

4-(3-heptyl-4-hydroxyphenoxy)benzenesulfonic acid
CID 101291916
potassium 2-decyl-4-(4-sulfophenoxy)phenolate
CID 101295280
potassium 2-dodecyl-4-(4-sulfophenoxy)phenolate
CID 101296238
4-(3-hydroxyphenoxy)-2-undecylbenzenesulfonic acid
CID 101295518
4-(4-heptyl-3-hydroxyphenoxy)benzenesulfonic acid
CID 101291892
sodium 5-(4-sulfophenoxy)-2-undecylphenolate
CID 101295615
sodium 2-nonyl-5-(4-sulfophenoxy)phenolate
CID 101294342
potassium 2-decyl-5-(4-sulfophenoxy)phenolate
CID 101295268
sodium 5-(4-sulfophenoxy)-2-tridecylphenolate
CID 101296573
sodium 2-(3-heptyl-4-sulfophenoxy)phenolate
CID 101291793
sodium 2-(4-sulfo-3-undecylphenoxy)phenolate
CID 101295515
4-methyl-2-octadecylbenzenesulfonic acid
CID 54163879

Frequently Asked Questions

What is the IUPAC name of azane;2-dodecyl-4-(4-sulfophenoxy)benzenesulfonic acid?
The IUPAC name of azane;2-dodecyl-4-(4-sulfophenoxy)benzenesulfonic acid (CID 170845308) is azane;2-dodecyl-4-(4-sulfophenoxy)benzenesulfonic acid.
What is the SMILES notation for azane;2-dodecyl-4-(4-sulfophenoxy)benzenesulfonic acid?
The canonical SMILES for azane;2-dodecyl-4-(4-sulfophenoxy)benzenesulfonic acid is CCCCCCCCCCCCc1cc(Oc2ccc(S(=O)(=O)O)cc2)ccc1S(=O)(=O)O.N.N.
What is the InChIKey of azane;2-dodecyl-4-(4-sulfophenoxy)benzenesulfonic acid?
The InChIKey is BDEGCBYFVTXJKF-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H34O7S2.2H3N/c1-2-3-4-5-6-7-8-9-10-11-12-20-19-22(15-18-24(20)33(28,29)30)31-21-13-16-23(17-14-21)32(25,26)27;;/h13-19H,2-12H2,1H3,(H,25,26,27)(H,28,29,30);2*1H3.
What are the key properties of azane;2-dodecyl-4-(4-sulfophenoxy)benzenesulfonic acid?
azane;2-dodecyl-4-(4-sulfophenoxy)benzenesulfonic acid has a molecular weight of 532.73 g/mol, XLogP of 6.76, 15 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for azane;2-dodecyl-4-(4-sulfophenoxy)benzenesulfonic acid is sourced from PubChem (CID 170845308), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).