disodium;4-[10-(4-sulfonatophenoxy)decoxy]benzenesulfonate

C22H28Na2O8S2 — CID 160574785

IUPACdisodium;4-[10-(4-sulfonatophenoxy)decoxy]benzenesulfonate
SMILESO=S(=O)([O-])c1ccc(OCCCCCCCCCCOc2ccc(S(=O)(=O)[O-])cc2)cc1.[Na+].[Na+]
InChIInChI=1S/C22H30O8S2.2Na/c23-31(24,25)21-13-9-19(10-14-21)29-17-7-5-3-1-2-4-6-8-18-30-20-11-15-22(16-12-20)32(26,27)28;;/h9-16H,1-8,17-18H2,(H,23,24,25)(H,26,27,28);;/q;2*+1/p-2
InChIKeyRAZUFUBNKWWFMO-UHFFFAOYSA-L
MW530.57 g/mol
LogP-1.92
Rot. Bonds15

About disodium;4-[10-(4-sulfonatophenoxy)decoxy]benzenesulfonate

disodium;4-[10-(4-sulfonatophenoxy)decoxy]benzenesulfonate (PubChem CID 160574785) has the molecular formula C22H28Na2O8S2 and a molecular weight of 530.57 g/mol. Its IUPAC name is disodium;4-[10-(4-sulfonatophenoxy)decoxy]benzenesulfonate.

Molecular Properties

Compound Namedisodium;4-[10-(4-sulfonatophenoxy)decoxy]benzenesulfonate
PubChem CID160574785
Molecular FormulaC22H28Na2O8S2
Molecular Weight530.57 g/mol
Exact Mass530.10
IUPAC Namedisodium;4-[10-(4-sulfonatophenoxy)decoxy]benzenesulfonate
SMILESO=S(=O)([O-])c1ccc(OCCCCCCCCCCOc2ccc(S(=O)(=O)[O-])cc2)cc1.[Na+].[Na+]
InChIInChI=1S/C22H30O8S2.2Na/c23-31(24,25)21-13-9-19(10-14-21)29-17-7-5-3-1-2-4-6-8-18-30-20-11-15-22(16-12-20)32(26,27)28;;/h9-16H,1-8,17-18H2,(H,23,24,25)(H,26,27,28);;/q;2*+1/p-2
InChIKeyRAZUFUBNKWWFMO-UHFFFAOYSA-L
XLogP-1.92
TPSA132.86 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds15
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500530.57
LogP ≤ 5-1.92
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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 4-undecoxybenzenesulfonate
CID 139816425
sodium 4-(11-carboxyundecoxy)benzenesulfonate
CID 154729596
4-[6-(4-ethenylphenoxy)hexoxy]benzenesulfonate
CID 140670040
4-[2-(trimethylazaniumyl)ethoxy]benzenesulfonate
CID 11623048
potassium 4-[3-(methanesulfonamido)propoxy]benzenesulfonate
CID 59296872
1-(6-methoxyhexoxy)-4-[4-(6-methoxyhexoxy)phenyl]sulfonylbenzene
CID 58939456
sodium;hydride;4-(6-hydroxyhexoxy)benzenesulfonic acid
CID 173139636
4-methylbenzenesulfonate;tris(4-butoxyphenyl)phosphanium
CID 172719975
4-methylbenzenesulfonate;tris(4-butoxyphenyl)sulfanium
CID 162314273
sodium;4-hexadecoxybenzenesulfonic acid;hydride
CID 173418063
1-dodecoxy-4-[(4-dodecoxyphenyl)sulfonylmethylsulfonyl]benzene
CID 23437512
1-(5-chloropentoxy)-4-methylsulfonylbenzene
CID 43806955

Frequently Asked Questions

What is the IUPAC name of disodium;4-[10-(4-sulfonatophenoxy)decoxy]benzenesulfonate?
The IUPAC name of disodium;4-[10-(4-sulfonatophenoxy)decoxy]benzenesulfonate (CID 160574785) is disodium;4-[10-(4-sulfonatophenoxy)decoxy]benzenesulfonate.
What is the SMILES notation for disodium;4-[10-(4-sulfonatophenoxy)decoxy]benzenesulfonate?
The canonical SMILES for disodium;4-[10-(4-sulfonatophenoxy)decoxy]benzenesulfonate is O=S(=O)([O-])c1ccc(OCCCCCCCCCCOc2ccc(S(=O)(=O)[O-])cc2)cc1.[Na+].[Na+].
What is the InChIKey of disodium;4-[10-(4-sulfonatophenoxy)decoxy]benzenesulfonate?
The InChIKey is RAZUFUBNKWWFMO-UHFFFAOYSA-L. The full InChI is InChI=1S/C22H30O8S2.2Na/c23-31(24,25)21-13-9-19(10-14-21)29-17-7-5-3-1-2-4-6-8-18-30-20-11-15-22(16-12-20)32(26,27)28;;/h9-16H,1-8,17-18H2,(H,23,24,25)(H,26,27,28);;/q;2*+1/p-2.
What are the key properties of disodium;4-[10-(4-sulfonatophenoxy)decoxy]benzenesulfonate?
disodium;4-[10-(4-sulfonatophenoxy)decoxy]benzenesulfonate has a molecular weight of 530.57 g/mol, XLogP of -1.92, 15 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for disodium;4-[10-(4-sulfonatophenoxy)decoxy]benzenesulfonate is sourced from PubChem (CID 160574785), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).