4-methylbenzenesulfonate;[(E,3S)-6-[(2-methylpropan-2-yl)oxy]-1-methylsulfonyl-6-oxohex-1-en-3-yl]azanium

C18H29NO7S2 — CID 159441309

IUPAC4-methylbenzenesulfonate;[(E,3S)-6-[(2-methylpropan-2-yl)oxy]-1-methylsulfonyl-6-oxohex-1-en-3-yl]azanium
SMILESCC(C)(C)OC(=O)CC[C@H]([NH3+])/C=C/S(C)(=O)=O.Cc1ccc(S(=O)(=O)[O-])cc1
InChIInChI=1S/C11H21NO4S.C7H8O3S/c1-11(2,3)16-10(13)6-5-9(12)7-8-17(4,14)15;1-6-2-4-7(5-3-6)11(8,9)10/h7-9H,5-6,12H2,1-4H3;2-5H,1H3,(H,8,9,10)/b8-7+;/t9-;/m0./s1
InChIKeySNULHGHMKFFVMZ-CKAKWYRNSA-N
MW435.56 g/mol
LogP1.18
Rot. Bonds6

About 4-methylbenzenesulfonate;[(E,3S)-6-[(2-methylpropan-2-yl)oxy]-1-methylsulfonyl-6-oxohex-1-en-3-yl]azanium

4-methylbenzenesulfonate;[(E,3S)-6-[(2-methylpropan-2-yl)oxy]-1-methylsulfonyl-6-oxohex-1-en-3-yl]azanium (PubChem CID 159441309) has the molecular formula C18H29NO7S2 and a molecular weight of 435.56 g/mol. Its IUPAC name is 4-methylbenzenesulfonate;[(E,3S)-6-[(2-methylpropan-2-yl)oxy]-1-methylsulfonyl-6-oxohex-1-en-3-yl]azanium.

Molecular Properties

Compound Name4-methylbenzenesulfonate;[(E,3S)-6-[(2-methylpropan-2-yl)oxy]-1-methylsulfonyl-6-oxohex-1-en-3-yl]azanium
PubChem CID159441309
Molecular FormulaC18H29NO7S2
Molecular Weight435.56 g/mol
Exact Mass435.14
IUPAC Name4-methylbenzenesulfonate;[(E,3S)-6-[(2-methylpropan-2-yl)oxy]-1-methylsulfonyl-6-oxohex-1-en-3-yl]azanium
SMILESCC(C)(C)OC(=O)CC[C@H]([NH3+])/C=C/S(C)(=O)=O.Cc1ccc(S(=O)(=O)[O-])cc1
InChIInChI=1S/C11H21NO4S.C7H8O3S/c1-11(2,3)16-10(13)6-5-9(12)7-8-17(4,14)15;1-6-2-4-7(5-3-6)11(8,9)10/h7-9H,5-6,12H2,1-4H3;2-5H,1H3,(H,8,9,10)/b8-7+;/t9-;/m0./s1
InChIKeySNULHGHMKFFVMZ-CKAKWYRNSA-N
XLogP1.18
TPSA145.28 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500435.56
LogP ≤ 51.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Related Compounds

(E,3S)-3-amino-5-methylsulfonylpent-4-enoic acid;4-methylbenzenesulfonate
CID 169431815
[(2S)-1,5-dioxo-1,5-bis(prop-2-enoxy)pentan-2-yl]azanium;4-methylbenzenesulfonate
CID 71308491
tert-butyl (4S)-5-(4-methylphenyl)sulfonyloxy-4-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoate
CID 10718113
tert-butyl 2-(4-methylphenyl)sulfonyloxyacetate
CID 11266149
tert-butyl 5-methyl-4-(4-methylphenyl)hexanoate
CID 58439497
tert-butyl 3-[4-(4-methylphenyl)sulfonyloxybutoxy]propanoate
CID 166524692
ditert-butyl (2R)-2-[[4-[2-(4-methylphenyl)ethynyl]phenyl]sulfonylamino]pentanedioate
CID 67589850
bis(4-methoxyphenyl)-[4-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethoxy]phenyl]sulfanium;4-methylbenzenesulfonate
CID 22901787
tert-butyl 3,3-bis[(4-methylphenyl)sulfonyloxyamino]propanoate
CID 175321323
ethyl (4R)-5-(4-methylphenyl)sulfonyl-4-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoate
CID 126640109
methyl (4R)-5-(4-methylphenyl)sulfonyloxy-4-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoate
CID 15933197
(2R)-2-[[4-[3-(4-methylphenyl)sulfonyl-2-[(4-methylphenyl)sulfonylmethyl]propanoyl]benzoyl]amino]-5-[(2-methylpropan-2-yl)oxy]-5-oxopentanoic acid
CID 131999125

Frequently Asked Questions

What is the IUPAC name of 4-methylbenzenesulfonate;[(E,3S)-6-[(2-methylpropan-2-yl)oxy]-1-methylsulfonyl-6-oxohex-1-en-3-yl]azanium?
The IUPAC name of 4-methylbenzenesulfonate;[(E,3S)-6-[(2-methylpropan-2-yl)oxy]-1-methylsulfonyl-6-oxohex-1-en-3-yl]azanium (CID 159441309) is 4-methylbenzenesulfonate;[(E,3S)-6-[(2-methylpropan-2-yl)oxy]-1-methylsulfonyl-6-oxohex-1-en-3-yl]azanium.
What is the SMILES notation for 4-methylbenzenesulfonate;[(E,3S)-6-[(2-methylpropan-2-yl)oxy]-1-methylsulfonyl-6-oxohex-1-en-3-yl]azanium?
The canonical SMILES for 4-methylbenzenesulfonate;[(E,3S)-6-[(2-methylpropan-2-yl)oxy]-1-methylsulfonyl-6-oxohex-1-en-3-yl]azanium is CC(C)(C)OC(=O)CC[C@H]([NH3+])/C=C/S(C)(=O)=O.Cc1ccc(S(=O)(=O)[O-])cc1.
What is the InChIKey of 4-methylbenzenesulfonate;[(E,3S)-6-[(2-methylpropan-2-yl)oxy]-1-methylsulfonyl-6-oxohex-1-en-3-yl]azanium?
The InChIKey is SNULHGHMKFFVMZ-CKAKWYRNSA-N. The full InChI is InChI=1S/C11H21NO4S.C7H8O3S/c1-11(2,3)16-10(13)6-5-9(12)7-8-17(4,14)15;1-6-2-4-7(5-3-6)11(8,9)10/h7-9H,5-6,12H2,1-4H3;2-5H,1H3,(H,8,9,10)/b8-7+;/t9-;/m0./s1.
What are the key properties of 4-methylbenzenesulfonate;[(E,3S)-6-[(2-methylpropan-2-yl)oxy]-1-methylsulfonyl-6-oxohex-1-en-3-yl]azanium?
4-methylbenzenesulfonate;[(E,3S)-6-[(2-methylpropan-2-yl)oxy]-1-methylsulfonyl-6-oxohex-1-en-3-yl]azanium has a molecular weight of 435.56 g/mol, XLogP of 1.18, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methylbenzenesulfonate;[(E,3S)-6-[(2-methylpropan-2-yl)oxy]-1-methylsulfonyl-6-oxohex-1-en-3-yl]azanium is sourced from PubChem (CID 159441309), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).