methyl (Z)-3-[2-(methanesulfonamido)ethyl]oct-3-ene-1-sulfonate

C12H25NO5S2 — CID 123634575

IUPACmethyl (Z)-3-[2-(methanesulfonamido)ethyl]oct-3-ene-1-sulfonate
SMILESCCCC/C=C(/CCNS(C)(=O)=O)CCS(=O)(=O)OC
InChIInChI=1S/C12H25NO5S2/c1-4-5-6-7-12(8-10-13-19(3,14)15)9-11-20(16,17)18-2/h7,13H,4-6,8-11H2,1-3H3/b12-7-
InChIKeyXIOPONAFJZQJOT-GHXNOFRVSA-N
MW327.47 g/mol
LogP1.41
Rot. Bonds11

About methyl (Z)-3-[2-(methanesulfonamido)ethyl]oct-3-ene-1-sulfonate

methyl (Z)-3-[2-(methanesulfonamido)ethyl]oct-3-ene-1-sulfonate (PubChem CID 123634575) has the molecular formula C12H25NO5S2 and a molecular weight of 327.47 g/mol. Its IUPAC name is methyl (Z)-3-[2-(methanesulfonamido)ethyl]oct-3-ene-1-sulfonate.

Molecular Properties

Compound Namemethyl (Z)-3-[2-(methanesulfonamido)ethyl]oct-3-ene-1-sulfonate
PubChem CID123634575
Molecular FormulaC12H25NO5S2
Molecular Weight327.47 g/mol
Exact Mass327.12
IUPAC Namemethyl (Z)-3-[2-(methanesulfonamido)ethyl]oct-3-ene-1-sulfonate
SMILESCCCC/C=C(/CCNS(C)(=O)=O)CCS(=O)(=O)OC
InChIInChI=1S/C12H25NO5S2/c1-4-5-6-7-12(8-10-13-19(3,14)15)9-11-20(16,17)18-2/h7,13H,4-6,8-11H2,1-3H3/b12-7-
InChIKeyXIOPONAFJZQJOT-GHXNOFRVSA-N
XLogP1.41
TPSA89.54 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.47
LogP ≤ 51.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

Analyze methyl (Z)-3-[2-(methanesulfonamido)ethyl]oct-3-ene-1-sulfonate with MolForge

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Related Compounds

N-(5-methylhex-4-enyl)butane-1-sulfonamide
CID 138967449
methyl N-[2-[2-(methanesulfonamido)ethyl]hept-2-enyl]sulfamate
CID 58761569
methyl N-[(Z)-2-[2-(methanesulfonamido)ethyl]but-2-enyl]sulfamate
CID 58850995
methyl N-[(Z)-2-[2-(methanesulfonamido)ethyl]pent-2-enyl]sulfamate
CID 59841424
methyl N-[(Z)-2-[2-(methanesulfonamido)ethyl]hex-2-enyl]sulfamate
CID 59841425
N-[2-(cyclohexen-1-yl)ethyl]propane-2-sulfonamide
CID 61361231
(1Z)-N-ethyl-2,6-dimethylhepta-1,5-diene-1-sulfonamide
CID 87160697
(1E)-N-ethyl-2,6-dimethylhepta-1,5-diene-1-sulfonamide
CID 87160698
methyl N-[(Z)-2-[2-(methanesulfonamido)ethyl]hept-2-enyl]sulfamate
CID 89240347
(2-Cyclohex-1-enylethyl)(ethylsulfonyl)amine
CID 3796106
N-[2-(cyclohexen-1-yl)ethyl]butane-1-sulfonamide
CID 19681008
N-[2-(cyclohexen-1-yl)ethyl]propane-1-sulfonamide
CID 60643322

Frequently Asked Questions

What is the IUPAC name of methyl (Z)-3-[2-(methanesulfonamido)ethyl]oct-3-ene-1-sulfonate?
The IUPAC name of methyl (Z)-3-[2-(methanesulfonamido)ethyl]oct-3-ene-1-sulfonate (CID 123634575) is methyl (Z)-3-[2-(methanesulfonamido)ethyl]oct-3-ene-1-sulfonate.
What is the SMILES notation for methyl (Z)-3-[2-(methanesulfonamido)ethyl]oct-3-ene-1-sulfonate?
The canonical SMILES for methyl (Z)-3-[2-(methanesulfonamido)ethyl]oct-3-ene-1-sulfonate is CCCC/C=C(/CCNS(C)(=O)=O)CCS(=O)(=O)OC.
What is the InChIKey of methyl (Z)-3-[2-(methanesulfonamido)ethyl]oct-3-ene-1-sulfonate?
The InChIKey is XIOPONAFJZQJOT-GHXNOFRVSA-N. The full InChI is InChI=1S/C12H25NO5S2/c1-4-5-6-7-12(8-10-13-19(3,14)15)9-11-20(16,17)18-2/h7,13H,4-6,8-11H2,1-3H3/b12-7-.
What are the key properties of methyl (Z)-3-[2-(methanesulfonamido)ethyl]oct-3-ene-1-sulfonate?
methyl (Z)-3-[2-(methanesulfonamido)ethyl]oct-3-ene-1-sulfonate has a molecular weight of 327.47 g/mol, XLogP of 1.41, 11 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (Z)-3-[2-(methanesulfonamido)ethyl]oct-3-ene-1-sulfonate is sourced from PubChem (CID 123634575), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).