methyl docosane-1-sulfonate;3-methylideneaziridin-2-one

C26H51NO4S — CID 174792540

IUPACmethyl docosane-1-sulfonate;3-methylideneaziridin-2-one
SMILESC=C1NC1=O.CCCCCCCCCCCCCCCCCCCCCCS(=O)(=O)OC
InChIInChI=1S/C23H48O3S.C3H3NO/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-27(24,25)26-2;1-2-3(5)4-2/h3-23H2,1-2H3;1H2,(H,4,5)
InChIKeyUAXVHVLCCWPBMN-UHFFFAOYSA-N
MW473.76 g/mol
LogP7.41
Rot. Bonds22

About methyl docosane-1-sulfonate;3-methylideneaziridin-2-one

methyl docosane-1-sulfonate;3-methylideneaziridin-2-one (PubChem CID 174792540) has the molecular formula C26H51NO4S and a molecular weight of 473.76 g/mol. Its IUPAC name is methyl docosane-1-sulfonate;3-methylideneaziridin-2-one.

Molecular Properties

Compound Namemethyl docosane-1-sulfonate;3-methylideneaziridin-2-one
PubChem CID174792540
Molecular FormulaC26H51NO4S
Molecular Weight473.76 g/mol
Exact Mass473.35
IUPAC Namemethyl docosane-1-sulfonate;3-methylideneaziridin-2-one
SMILESC=C1NC1=O.CCCCCCCCCCCCCCCCCCCCCCS(=O)(=O)OC
InChIInChI=1S/C23H48O3S.C3H3NO/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-27(24,25)26-2;1-2-3(5)4-2/h3-23H2,1-2H3;1H2,(H,4,5)
InChIKeyUAXVHVLCCWPBMN-UHFFFAOYSA-N
XLogP7.41
TPSA82.38 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds22
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500473.76
LogP ≤ 57.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}, {'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

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Related Compounds

ethenyl hexadecane-1-sulfonate
CID 175557286
ethyl dodecane-1-sulfonate
CID 91372072
phosphanyl tetradecane-1-sulfonate
CID 139601424
ethyl decane-1-sulfonate
CID 22672297
ethyl nonane-1-sulfonate
CID 152681372
lithium octane-1-sulfonoperoxoate
CID 158949826
dihydroxymethyl heptane-1-sulfonate
CID 175282358
(2,5-dioxopyrrolidin-3-yl) hexane-1-sulfonate
CID 87968447
tridecyl tridecane-1-sulfonate
CID 123645713
hexadecyl octane-1-sulfonate
CID 172859291
fluoro octane-1-sulfonate;zirconium
CID 175196316
azane;ethyl hexane-1-sulfonate
CID 174617270

Frequently Asked Questions

What is the IUPAC name of methyl docosane-1-sulfonate;3-methylideneaziridin-2-one?
The IUPAC name of methyl docosane-1-sulfonate;3-methylideneaziridin-2-one (CID 174792540) is methyl docosane-1-sulfonate;3-methylideneaziridin-2-one.
What is the SMILES notation for methyl docosane-1-sulfonate;3-methylideneaziridin-2-one?
The canonical SMILES for methyl docosane-1-sulfonate;3-methylideneaziridin-2-one is C=C1NC1=O.CCCCCCCCCCCCCCCCCCCCCCS(=O)(=O)OC.
What is the InChIKey of methyl docosane-1-sulfonate;3-methylideneaziridin-2-one?
The InChIKey is UAXVHVLCCWPBMN-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H48O3S.C3H3NO/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-27(24,25)26-2;1-2-3(5)4-2/h3-23H2,1-2H3;1H2,(H,4,5).
What are the key properties of methyl docosane-1-sulfonate;3-methylideneaziridin-2-one?
methyl docosane-1-sulfonate;3-methylideneaziridin-2-one has a molecular weight of 473.76 g/mol, XLogP of 7.41, 22 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl docosane-1-sulfonate;3-methylideneaziridin-2-one is sourced from PubChem (CID 174792540), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).