methyl (E,4S)-2-(benzenesulfonyl)-4-(methoxymethoxy)non-2-enoate

C18H26O6S — CID 11760430

IUPACmethyl (E,4S)-2-(benzenesulfonyl)-4-(methoxymethoxy)non-2-enoate
SMILESCCCCC[C@@H](/C=C(\C(=O)OC)S(=O)(=O)c1ccccc1)OCOC
InChIInChI=1S/C18H26O6S/c1-4-5-7-10-15(24-14-22-2)13-17(18(19)23-3)25(20,21)16-11-8-6-9-12-16/h6,8-9,11-13,15H,4-5,7,10,14H2,1-3H3/b17-13+/t15-/m0/s1
InChIKeyZZYWDEUNAGOCDZ-XOAFGZPJSA-N
MW370.47 g/mol
LogP3.09
Rot. Bonds11

About methyl (E,4S)-2-(benzenesulfonyl)-4-(methoxymethoxy)non-2-enoate

methyl (E,4S)-2-(benzenesulfonyl)-4-(methoxymethoxy)non-2-enoate (PubChem CID 11760430) has the molecular formula C18H26O6S and a molecular weight of 370.47 g/mol. Its IUPAC name is methyl (E,4S)-2-(benzenesulfonyl)-4-(methoxymethoxy)non-2-enoate.

Molecular Properties

Compound Namemethyl (E,4S)-2-(benzenesulfonyl)-4-(methoxymethoxy)non-2-enoate
PubChem CID11760430
Molecular FormulaC18H26O6S
Molecular Weight370.47 g/mol
Exact Mass370.15
IUPAC Namemethyl (E,4S)-2-(benzenesulfonyl)-4-(methoxymethoxy)non-2-enoate
SMILESCCCCC[C@@H](/C=C(\C(=O)OC)S(=O)(=O)c1ccccc1)OCOC
InChIInChI=1S/C18H26O6S/c1-4-5-7-10-15(24-14-22-2)13-17(18(19)23-3)25(20,21)16-11-8-6-9-12-16/h6,8-9,11-13,15H,4-5,7,10,14H2,1-3H3/b17-13+/t15-/m0/s1
InChIKeyZZYWDEUNAGOCDZ-XOAFGZPJSA-N
XLogP3.09
TPSA78.90 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500370.47
LogP ≤ 53.09
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

methyl (Z)-2-(benzenesulfonyl)-3-phenylprop-2-enoate
CID 101174198
octyl (E)-2-(benzenesulfonyl)-5-(diethylamino)-4-methylpent-2-enoate
CID 139470248
ethyl (E,4R)-4-(methoxymethoxy)non-2-enoate
CID 14737920
octyl 2-(benzenesulfonyl)-5-(diethylamino)penta-2,4-dienoate
CID 59996529
(Z)-2-(benzenesulfonyl)-1-ethoxyhept-1-en-3-one
CID 177438537
2-ethylhexyl (2E,4E)-2-(benzenesulfonyl)-5-iodopenta-2,4-dienoate
CID 88945362
N-nonan-4-ylbenzenesulfonamide
CID 174769116
2-ethylhexyl (2E,4E)-2-(benzenesulfonyl)-5-(diethylamino)penta-2,4-dienoate
CID 58175116
butylphosphane;methoxycarbonyl benzenesulfonate
CID 172718499
methyl 2-methylidene-3-phenyldecanoate
CID 54497429
N-(2-methylheptyl)benzenesulfonamide
CID 143260336
oct-1-en-3-yloxymethoxymethylbenzene
CID 561879

Frequently Asked Questions

What is the IUPAC name of methyl (E,4S)-2-(benzenesulfonyl)-4-(methoxymethoxy)non-2-enoate?
The IUPAC name of methyl (E,4S)-2-(benzenesulfonyl)-4-(methoxymethoxy)non-2-enoate (CID 11760430) is methyl (E,4S)-2-(benzenesulfonyl)-4-(methoxymethoxy)non-2-enoate.
What is the SMILES notation for methyl (E,4S)-2-(benzenesulfonyl)-4-(methoxymethoxy)non-2-enoate?
The canonical SMILES for methyl (E,4S)-2-(benzenesulfonyl)-4-(methoxymethoxy)non-2-enoate is CCCCC[C@@H](/C=C(\C(=O)OC)S(=O)(=O)c1ccccc1)OCOC.
What is the InChIKey of methyl (E,4S)-2-(benzenesulfonyl)-4-(methoxymethoxy)non-2-enoate?
The InChIKey is ZZYWDEUNAGOCDZ-XOAFGZPJSA-N. The full InChI is InChI=1S/C18H26O6S/c1-4-5-7-10-15(24-14-22-2)13-17(18(19)23-3)25(20,21)16-11-8-6-9-12-16/h6,8-9,11-13,15H,4-5,7,10,14H2,1-3H3/b17-13+/t15-/m0/s1.
What are the key properties of methyl (E,4S)-2-(benzenesulfonyl)-4-(methoxymethoxy)non-2-enoate?
methyl (E,4S)-2-(benzenesulfonyl)-4-(methoxymethoxy)non-2-enoate has a molecular weight of 370.47 g/mol, XLogP of 3.09, 11 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (E,4S)-2-(benzenesulfonyl)-4-(methoxymethoxy)non-2-enoate is sourced from PubChem (CID 11760430), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).