tert-butyl 2-(6-benzylsulfonyloxyhexa-2,4-diynoxy)acetate

C19H22O6S — CID 141499100

IUPACtert-butyl 2-(6-benzylsulfonyloxyhexa-2,4-diynoxy)acetate
SMILESCC(C)(C)OC(=O)COCC#CC#CCOS(=O)(=O)Cc1ccccc1
InChIInChI=1S/C19H22O6S/c1-19(2,3)25-18(20)15-23-13-9-4-5-10-14-24-26(21,22)16-17-11-7-6-8-12-17/h6-8,11-12H,13-16H2,1-3H3
InChIKeyQORPDCREHPKTGS-UHFFFAOYSA-N
MW378.45 g/mol
LogP1.90
Rot. Bonds7

About tert-butyl 2-(6-benzylsulfonyloxyhexa-2,4-diynoxy)acetate

tert-butyl 2-(6-benzylsulfonyloxyhexa-2,4-diynoxy)acetate (PubChem CID 141499100) has the molecular formula C19H22O6S and a molecular weight of 378.45 g/mol. Its IUPAC name is tert-butyl 2-(6-benzylsulfonyloxyhexa-2,4-diynoxy)acetate.

Molecular Properties

Compound Nametert-butyl 2-(6-benzylsulfonyloxyhexa-2,4-diynoxy)acetate
PubChem CID141499100
Molecular FormulaC19H22O6S
Molecular Weight378.45 g/mol
Exact Mass378.11
IUPAC Nametert-butyl 2-(6-benzylsulfonyloxyhexa-2,4-diynoxy)acetate
SMILESCC(C)(C)OC(=O)COCC#CC#CCOS(=O)(=O)Cc1ccccc1
InChIInChI=1S/C19H22O6S/c1-19(2,3)25-18(20)15-23-13-9-4-5-10-14-24-26(21,22)16-17-11-7-6-8-12-17/h6-8,11-12H,13-16H2,1-3H3
InChIKeyQORPDCREHPKTGS-UHFFFAOYSA-N
XLogP1.90
TPSA78.90 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.45
LogP ≤ 51.90
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

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CID 153375811
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ethyl 2-[2-(2-benzylsulfonyloxyethoxy)ethoxy]acetate
CID 141499088
tert-butyl 3-oxo-4-phenylmethoxybutanoate
CID 12035485
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CID 174357524
benzylsulfonyloxymethylphosphonic acid
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tert-butyl 2-[2-[2-(phenylmethoxycarbonylamino)ethoxy]ethoxy]acetate
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tert-butyl 2-[2-[2-[2-[2-[2-[3,5-bis[2-[2-[2-[2-(2-phenylmethoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]phenoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]acetate
CID 86607046
tert-butyl 4-(3-benzylsulfonyloxypropyl)piperidine-1-carboxylate
CID 166066093
benzylsulfonyl acetate
CID 18539477
tert-butyl 2-[4-[methylsulfonyloxy(phenyl)-λ3-iodanyl]phenoxy]acetate
CID 139721222
bis[4-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethoxy]phenyl]-phenylsulfanium
CID 18945723

Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-(6-benzylsulfonyloxyhexa-2,4-diynoxy)acetate?
The IUPAC name of tert-butyl 2-(6-benzylsulfonyloxyhexa-2,4-diynoxy)acetate (CID 141499100) is tert-butyl 2-(6-benzylsulfonyloxyhexa-2,4-diynoxy)acetate.
What is the SMILES notation for tert-butyl 2-(6-benzylsulfonyloxyhexa-2,4-diynoxy)acetate?
The canonical SMILES for tert-butyl 2-(6-benzylsulfonyloxyhexa-2,4-diynoxy)acetate is CC(C)(C)OC(=O)COCC#CC#CCOS(=O)(=O)Cc1ccccc1.
What is the InChIKey of tert-butyl 2-(6-benzylsulfonyloxyhexa-2,4-diynoxy)acetate?
The InChIKey is QORPDCREHPKTGS-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H22O6S/c1-19(2,3)25-18(20)15-23-13-9-4-5-10-14-24-26(21,22)16-17-11-7-6-8-12-17/h6-8,11-12H,13-16H2,1-3H3.
What are the key properties of tert-butyl 2-(6-benzylsulfonyloxyhexa-2,4-diynoxy)acetate?
tert-butyl 2-(6-benzylsulfonyloxyhexa-2,4-diynoxy)acetate has a molecular weight of 378.45 g/mol, XLogP of 1.90, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-(6-benzylsulfonyloxyhexa-2,4-diynoxy)acetate is sourced from PubChem (CID 141499100), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).