CID 88820097

C20H40NaO5S — CID 88820097

IUPAC—
SMILESCCCCCCCCCCCCCCCCCCOC(=O)CS(=O)(=O)O.[Na]
InChIInChI=1S/C20H40O5S.Na/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-25-20(21)19-26(22,23)24;/h2-19H2,1H3,(H,22,23,24);
InChIKeyMTMRELWHLIBFDA-UHFFFAOYSA-N
MW415.59 g/mol
LogP5.30
Rot. Bonds19

About CID 88820097

CID 88820097 (PubChem CID 88820097) has the molecular formula C20H40NaO5S and a molecular weight of 415.59 g/mol.

Molecular Properties

Compound NameCID 88820097
PubChem CID88820097
Molecular FormulaC20H40NaO5S
Molecular Weight415.59 g/mol
Exact Mass415.25
IUPAC Name—
SMILESCCCCCCCCCCCCCCCCCCOC(=O)CS(=O)(=O)O.[Na]
InChIInChI=1S/C20H40O5S.Na/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-25-20(21)19-26(22,23)24;/h2-19H2,1H3,(H,22,23,24);
InChIKeyMTMRELWHLIBFDA-UHFFFAOYSA-N
XLogP5.30
TPSA80.67 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds19
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500415.59
LogP ≤ 55.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

Analyze CID 88820097 with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-hexacosoxy-2-oxoethanesulfonic acid
CID 86750635
CID 159486892
CID 159486892
octyl 2-methylsulfonylacetate
CID 88582937
2-dodecoxy-2-oxoethanesulfonate
CID 58133401
2-[[(2S)-1,4-didodecoxy-1,4-dioxobutan-2-yl]amino]-2-oxoethanesulfonic acid
CID 101219697
2-[8-(2-methylprop-2-enoyloxy)octoxy]-2-oxoethanesulfonic acid
CID 90395010
octyl 2-sulfooxyacetate
CID 18955141
dodecyl 2-sulfooxyacetate
CID 18955024
sodium;dodecyl 2-aminoacetate;hydride;sulfuric acid
CID 175285202
CID 87119570
CID 87119570
hexyl 3-sulfooxybutanoate
CID 18955074
CID 172860627
CID 172860627

Frequently Asked Questions

What is the IUPAC name of CID 88820097?
The IUPAC name of CID 88820097 (CID 88820097) is not available.
What is the SMILES notation for CID 88820097?
The canonical SMILES for CID 88820097 is CCCCCCCCCCCCCCCCCCOC(=O)CS(=O)(=O)O.[Na].
What is the InChIKey of CID 88820097?
The InChIKey is MTMRELWHLIBFDA-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H40O5S.Na/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-25-20(21)19-26(22,23)24;/h2-19H2,1H3,(H,22,23,24);.
What are the key properties of CID 88820097?
CID 88820097 has a molecular weight of 415.59 g/mol, XLogP of 5.30, 19 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for CID 88820097 is sourced from PubChem (CID 88820097), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).