disodium;nonoxybenzene;oxirane;sulfate

C17H28Na2O6S — CID 174533942

IUPACdisodium;nonoxybenzene;oxirane;sulfate
SMILESC1CO1.CCCCCCCCCOc1ccccc1.O=S(=O)([O-])[O-].[Na+].[Na+]
InChIInChI=1S/C15H24O.C2H4O.2Na.H2O4S/c1-2-3-4-5-6-7-11-14-16-15-12-9-8-10-13-15;1-2-3-1;;;1-5(2,3)4/h8-10,12-13H,2-7,11,14H2,1H3;1-2H2;;;(H2,1,2,3,4)/q;;2*+1;/p-2
InChIKeyUOZMBCLRTQXKRM-UHFFFAOYSA-L
MW406.45 g/mol
LogP-2.50
Rot. Bonds9

About disodium;nonoxybenzene;oxirane;sulfate

disodium;nonoxybenzene;oxirane;sulfate (PubChem CID 174533942) has the molecular formula C17H28Na2O6S and a molecular weight of 406.45 g/mol. Its IUPAC name is disodium;nonoxybenzene;oxirane;sulfate.

Molecular Properties

Compound Namedisodium;nonoxybenzene;oxirane;sulfate
PubChem CID174533942
Molecular FormulaC17H28Na2O6S
Molecular Weight406.45 g/mol
Exact Mass406.14
IUPAC Namedisodium;nonoxybenzene;oxirane;sulfate
SMILESC1CO1.CCCCCCCCCOc1ccccc1.O=S(=O)([O-])[O-].[Na+].[Na+]
InChIInChI=1S/C15H24O.C2H4O.2Na.H2O4S/c1-2-3-4-5-6-7-11-14-16-15-12-9-8-10-13-15;1-2-3-1;;;1-5(2,3)4/h8-10,12-13H,2-7,11,14H2,1H3;1-2H2;;;(H2,1,2,3,4)/q;;2*+1;/p-2
InChIKeyUOZMBCLRTQXKRM-UHFFFAOYSA-L
XLogP-2.50
TPSA102.02 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.45
LogP ≤ 5-2.50
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}, {'alert_name': 'sulphate', 'substructure': 'N/A'}, {'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

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Related Compounds

azane;dodecoxybenzene;oxirane;sulfuric acid
CID 174520551
pentoxybenzene;undecane
CID 174778179
azane;pentoxybenzene;sulfuric acid
CID 173020031
disodium;1-hexadecoxyhexadecane;oxirane;sulfate
CID 174533753
sodium 4-undecoxybenzenesulfonate
CID 139816425
dodecyl benzenesulfonate;oxirane
CID 160525066
ethene;nonoxybenzene;sulfane
CID 174919596
dodecoxybenzene;ethene;hydrate
CID 174804981
sodium;hydride;oxirane;phenyl dodecane-1-sulfonate
CID 174794479
calcium;dodecyl benzenesulfonate;hydride;oxirane
CID 173359133
sodium 4-[4-[2-(4-octoxyphenyl)-1,2-diphenylethenyl]phenoxy]butane-1-sulfonate
CID 172972787
ethene;nonoxybenzene;phenoxybenzene
CID 174749747

Frequently Asked Questions

What is the IUPAC name of disodium;nonoxybenzene;oxirane;sulfate?
The IUPAC name of disodium;nonoxybenzene;oxirane;sulfate (CID 174533942) is disodium;nonoxybenzene;oxirane;sulfate.
What is the SMILES notation for disodium;nonoxybenzene;oxirane;sulfate?
The canonical SMILES for disodium;nonoxybenzene;oxirane;sulfate is C1CO1.CCCCCCCCCOc1ccccc1.O=S(=O)([O-])[O-].[Na+].[Na+].
What is the InChIKey of disodium;nonoxybenzene;oxirane;sulfate?
The InChIKey is UOZMBCLRTQXKRM-UHFFFAOYSA-L. The full InChI is InChI=1S/C15H24O.C2H4O.2Na.H2O4S/c1-2-3-4-5-6-7-11-14-16-15-12-9-8-10-13-15;1-2-3-1;;;1-5(2,3)4/h8-10,12-13H,2-7,11,14H2,1H3;1-2H2;;;(H2,1,2,3,4)/q;;2*+1;/p-2.
What are the key properties of disodium;nonoxybenzene;oxirane;sulfate?
disodium;nonoxybenzene;oxirane;sulfate has a molecular weight of 406.45 g/mol, XLogP of -2.50, 9 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for disodium;nonoxybenzene;oxirane;sulfate is sourced from PubChem (CID 174533942), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).