sodium octadecyl 2-oxidosulfonothioyloxyacetate

C20H39NaO5S2 — CID 101176187

IUPACsodium octadecyl 2-oxidosulfonothioyloxyacetate
SMILESCCCCCCCCCCCCCCCCCCOC(=O)COS(=O)([O-])=S.[Na+]
InChIInChI=1S/C20H40O5S2.Na/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-24-20(21)19-25-27(22,23)26;/h2-19H2,1H3,(H,22,23,26);/q;+1/p-1
InChIKeyLHMRCJFIVUOBMD-UHFFFAOYSA-M
MW446.65 g/mol
LogP2.60
Rot. Bonds20

About sodium octadecyl 2-oxidosulfonothioyloxyacetate

sodium octadecyl 2-oxidosulfonothioyloxyacetate (PubChem CID 101176187) has the molecular formula C20H39NaO5S2 and a molecular weight of 446.65 g/mol. Its IUPAC name is sodium octadecyl 2-oxidosulfonothioyloxyacetate.

Molecular Properties

Compound Namesodium octadecyl 2-oxidosulfonothioyloxyacetate
PubChem CID101176187
Molecular FormulaC20H39NaO5S2
Molecular Weight446.65 g/mol
Exact Mass446.21
IUPAC Namesodium octadecyl 2-oxidosulfonothioyloxyacetate
SMILESCCCCCCCCCCCCCCCCCCOC(=O)COS(=O)([O-])=S.[Na+]
InChIInChI=1S/C20H40O5S2.Na/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-24-20(21)19-25-27(22,23)26;/h2-19H2,1H3,(H,22,23,26);/q;+1/p-1
InChIKeyLHMRCJFIVUOBMD-UHFFFAOYSA-M
XLogP2.60
TPSA75.66 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds20
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500446.65
LogP ≤ 52.60
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

octyl 2-sulfooxyacetate
CID 18955141
dodecyl 2-sulfooxyacetate
CID 18955024
hexyl 2-(trifluoromethylsulfonyloxy)acetate
CID 131725253
2-dodecoxy-2-oxoethanesulfonate
CID 58133401
hexyl 2-(2-nonoxy-2-oxoethoxy)acetate
CID 91709730
tetradecyl 2-(2-oxo-2-tetradecoxyethoxy)acetate
CID 102048766
sodium;1,4-dioctoxy-1,4-dioxobutane-2-sulfonate;silane
CID 173418135
sodium;dodecyl 2-aminoacetate;hydride;sulfuric acid
CID 175285202
CID 5483976
CID 5483976
triacontyl 2-sulfanylacetate
CID 54050148
4-octanoyloxybutane-1-sulfonate
CID 140615813
lithium 1,4-dioxo-1,4-di(tetradecoxy)butane-2-sulfonate
CID 172846113

Frequently Asked Questions

What is the IUPAC name of sodium octadecyl 2-oxidosulfonothioyloxyacetate?
The IUPAC name of sodium octadecyl 2-oxidosulfonothioyloxyacetate (CID 101176187) is sodium octadecyl 2-oxidosulfonothioyloxyacetate.
What is the SMILES notation for sodium octadecyl 2-oxidosulfonothioyloxyacetate?
The canonical SMILES for sodium octadecyl 2-oxidosulfonothioyloxyacetate is CCCCCCCCCCCCCCCCCCOC(=O)COS(=O)([O-])=S.[Na+].
What is the InChIKey of sodium octadecyl 2-oxidosulfonothioyloxyacetate?
The InChIKey is LHMRCJFIVUOBMD-UHFFFAOYSA-M. The full InChI is InChI=1S/C20H40O5S2.Na/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-24-20(21)19-25-27(22,23)26;/h2-19H2,1H3,(H,22,23,26);/q;+1/p-1.
What are the key properties of sodium octadecyl 2-oxidosulfonothioyloxyacetate?
sodium octadecyl 2-oxidosulfonothioyloxyacetate has a molecular weight of 446.65 g/mol, XLogP of 2.60, 20 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for sodium octadecyl 2-oxidosulfonothioyloxyacetate is sourced from PubChem (CID 101176187), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).