disodium;2-decyl-6-(2-sulfonatophenoxy)benzenesulfonate

C22H28Na2O7S2 — CID 22833332

IUPACdisodium;2-decyl-6-(2-sulfonatophenoxy)benzenesulfonate
SMILESCCCCCCCCCCc1cccc(Oc2ccccc2S(=O)(=O)[O-])c1S(=O)(=O)[O-].[Na+].[Na+]
InChIInChI=1S/C22H30O7S2.2Na/c1-2-3-4-5-6-7-8-9-13-18-14-12-16-20(22(18)31(26,27)28)29-19-15-10-11-17-21(19)30(23,24)25;;/h10-12,14-17H,2-9,13H2,1H3,(H,23,24,25)(H,26,27,28);;/q;2*+1/p-2
InChIKeyHXOSOIUOLGXZFL-UHFFFAOYSA-L
MW514.57 g/mol
LogP-1.02
Rot. Bonds13

About disodium;2-decyl-6-(2-sulfonatophenoxy)benzenesulfonate

disodium;2-decyl-6-(2-sulfonatophenoxy)benzenesulfonate (PubChem CID 22833332) has the molecular formula C22H28Na2O7S2 and a molecular weight of 514.57 g/mol. Its IUPAC name is disodium;2-decyl-6-(2-sulfonatophenoxy)benzenesulfonate.

Molecular Properties

Compound Namedisodium;2-decyl-6-(2-sulfonatophenoxy)benzenesulfonate
PubChem CID22833332
Molecular FormulaC22H28Na2O7S2
Molecular Weight514.57 g/mol
Exact Mass514.11
IUPAC Namedisodium;2-decyl-6-(2-sulfonatophenoxy)benzenesulfonate
SMILESCCCCCCCCCCc1cccc(Oc2ccccc2S(=O)(=O)[O-])c1S(=O)(=O)[O-].[Na+].[Na+]
InChIInChI=1S/C22H30O7S2.2Na/c1-2-3-4-5-6-7-8-9-13-18-14-12-16-20(22(18)31(26,27)28)29-19-15-10-11-17-21(19)30(23,24)25;;/h10-12,14-17H,2-9,13H2,1H3,(H,23,24,25)(H,26,27,28);;/q;2*+1/p-2
InChIKeyHXOSOIUOLGXZFL-UHFFFAOYSA-L
XLogP-1.02
TPSA123.63 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds13
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500514.57
LogP ≤ 5-1.02
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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Frequently Asked Questions

What is the IUPAC name of disodium;2-decyl-6-(2-sulfonatophenoxy)benzenesulfonate?
The IUPAC name of disodium;2-decyl-6-(2-sulfonatophenoxy)benzenesulfonate (CID 22833332) is disodium;2-decyl-6-(2-sulfonatophenoxy)benzenesulfonate.
What is the SMILES notation for disodium;2-decyl-6-(2-sulfonatophenoxy)benzenesulfonate?
The canonical SMILES for disodium;2-decyl-6-(2-sulfonatophenoxy)benzenesulfonate is CCCCCCCCCCc1cccc(Oc2ccccc2S(=O)(=O)[O-])c1S(=O)(=O)[O-].[Na+].[Na+].
What is the InChIKey of disodium;2-decyl-6-(2-sulfonatophenoxy)benzenesulfonate?
The InChIKey is HXOSOIUOLGXZFL-UHFFFAOYSA-L. The full InChI is InChI=1S/C22H30O7S2.2Na/c1-2-3-4-5-6-7-8-9-13-18-14-12-16-20(22(18)31(26,27)28)29-19-15-10-11-17-21(19)30(23,24)25;;/h10-12,14-17H,2-9,13H2,1H3,(H,23,24,25)(H,26,27,28);;/q;2*+1/p-2.
What are the key properties of disodium;2-decyl-6-(2-sulfonatophenoxy)benzenesulfonate?
disodium;2-decyl-6-(2-sulfonatophenoxy)benzenesulfonate has a molecular weight of 514.57 g/mol, XLogP of -1.02, 13 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for disodium;2-decyl-6-(2-sulfonatophenoxy)benzenesulfonate is sourced from PubChem (CID 22833332), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).