ethyl 1,2,18-trioxooctadecane-1-sulfinate

C20H36O5S — CID 174377128

IUPACethyl 1,2,18-trioxooctadecane-1-sulfinate
SMILESCCOS(=O)C(=O)C(=O)CCCCCCCCCCCCCCCC=O
InChIInChI=1S/C20H36O5S/c1-2-25-26(24)20(23)19(22)17-15-13-11-9-7-5-3-4-6-8-10-12-14-16-18-21/h18H,2-17H2,1H3
InChIKeyCBTRWRPPIVOBSL-UHFFFAOYSA-N
MW388.57 g/mol
LogP4.83
Rot. Bonds19

About ethyl 1,2,18-trioxooctadecane-1-sulfinate

ethyl 1,2,18-trioxooctadecane-1-sulfinate (PubChem CID 174377128) has the molecular formula C20H36O5S and a molecular weight of 388.57 g/mol. Its IUPAC name is ethyl 1,2,18-trioxooctadecane-1-sulfinate.

Molecular Properties

Compound Nameethyl 1,2,18-trioxooctadecane-1-sulfinate
PubChem CID174377128
Molecular FormulaC20H36O5S
Molecular Weight388.57 g/mol
Exact Mass388.23
IUPAC Nameethyl 1,2,18-trioxooctadecane-1-sulfinate
SMILESCCOS(=O)C(=O)C(=O)CCCCCCCCCCCCCCCC=O
InChIInChI=1S/C20H36O5S/c1-2-25-26(24)20(23)19(22)17-15-13-11-9-7-5-3-4-6-8-10-12-14-16-18-21/h18H,2-17H2,1H3
InChIKeyCBTRWRPPIVOBSL-UHFFFAOYSA-N
XLogP4.83
TPSA77.51 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds19
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.57
LogP ≤ 54.83
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

4,5-dioxoheptadecanedial
CID 172835159
nonanoyl 9-oxononanoate
CID 134607254
ethyl 20-oxoicosanoate;methanol
CID 177225570
bis(6-oxohexanoyl) dodecanedioate
CID 57274603
N,N-diethyl-10-oxodecanamide
CID 130369072
10-methyl-9-oxoundec-10-enal
CID 173103991
8-oxodecanal
CID 118225653
acetyl 9-oxononanoate
CID 174949350
bis(6-oxohexanoyl) hexanedioate
CID 166709220
9-oxononanoate
CID 21270557
methyl 13-oxotridecanoate
CID 10331995
19-oxodocosanal
CID 54396259

Frequently Asked Questions

What is the IUPAC name of ethyl 1,2,18-trioxooctadecane-1-sulfinate?
The IUPAC name of ethyl 1,2,18-trioxooctadecane-1-sulfinate (CID 174377128) is ethyl 1,2,18-trioxooctadecane-1-sulfinate.
What is the SMILES notation for ethyl 1,2,18-trioxooctadecane-1-sulfinate?
The canonical SMILES for ethyl 1,2,18-trioxooctadecane-1-sulfinate is CCOS(=O)C(=O)C(=O)CCCCCCCCCCCCCCCC=O.
What is the InChIKey of ethyl 1,2,18-trioxooctadecane-1-sulfinate?
The InChIKey is CBTRWRPPIVOBSL-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H36O5S/c1-2-25-26(24)20(23)19(22)17-15-13-11-9-7-5-3-4-6-8-10-12-14-16-18-21/h18H,2-17H2,1H3.
What are the key properties of ethyl 1,2,18-trioxooctadecane-1-sulfinate?
ethyl 1,2,18-trioxooctadecane-1-sulfinate has a molecular weight of 388.57 g/mol, XLogP of 4.83, 19 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 1,2,18-trioxooctadecane-1-sulfinate is sourced from PubChem (CID 174377128), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).