amino 3-oxooctadecane-1-sulfonate

C18H37NO4S — CID 174842227

IUPACamino 3-oxooctadecane-1-sulfonate
SMILESCCCCCCCCCCCCCCCC(=O)CCS(=O)(=O)ON
InChIInChI=1S/C18H37NO4S/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-18(20)16-17-24(21,22)23-19/h2-17,19H2,1H3
InChIKeyRZOMWUQATYQIJA-UHFFFAOYSA-N
MW363.56 g/mol
LogP4.65
Rot. Bonds18

About amino 3-oxooctadecane-1-sulfonate

amino 3-oxooctadecane-1-sulfonate (PubChem CID 174842227) has the molecular formula C18H37NO4S and a molecular weight of 363.56 g/mol. Its IUPAC name is amino 3-oxooctadecane-1-sulfonate.

Molecular Properties

Compound Nameamino 3-oxooctadecane-1-sulfonate
PubChem CID174842227
Molecular FormulaC18H37NO4S
Molecular Weight363.56 g/mol
Exact Mass363.24
IUPAC Nameamino 3-oxooctadecane-1-sulfonate
SMILESCCCCCCCCCCCCCCCC(=O)CCS(=O)(=O)ON
InChIInChI=1S/C18H37NO4S/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-18(20)16-17-24(21,22)23-19/h2-17,19H2,1H3
InChIKeyRZOMWUQATYQIJA-UHFFFAOYSA-N
XLogP4.65
TPSA86.46 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds18
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500363.56
LogP ≤ 54.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

methyl (Z)-3-oxoicos-11-ene-1-sulfonate
CID 174643406
pentacosan-7-one
CID 54551687
pentacosane-7,19-dione
CID 139254510
nonadecan-7-one
CID 12913434
nonatriacontane-8,29-dione
CID 150237018
pentadecan-8-one
CID 13162
tricosan-12-one
CID 10888
octacosan-8-one
CID 86052342
dodecan-5-one
CID 29771
octadecan-4-one
CID 551672
ethene;tridecan-7-one
CID 159715360
icosane-4,15-dione
CID 123287171

Frequently Asked Questions

What is the IUPAC name of amino 3-oxooctadecane-1-sulfonate?
The IUPAC name of amino 3-oxooctadecane-1-sulfonate (CID 174842227) is amino 3-oxooctadecane-1-sulfonate.
What is the SMILES notation for amino 3-oxooctadecane-1-sulfonate?
The canonical SMILES for amino 3-oxooctadecane-1-sulfonate is CCCCCCCCCCCCCCCC(=O)CCS(=O)(=O)ON.
What is the InChIKey of amino 3-oxooctadecane-1-sulfonate?
The InChIKey is RZOMWUQATYQIJA-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H37NO4S/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-18(20)16-17-24(21,22)23-19/h2-17,19H2,1H3.
What are the key properties of amino 3-oxooctadecane-1-sulfonate?
amino 3-oxooctadecane-1-sulfonate has a molecular weight of 363.56 g/mol, XLogP of 4.65, 18 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for amino 3-oxooctadecane-1-sulfonate is sourced from PubChem (CID 174842227), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).