[(2R)-1-[(2-methylpropan-2-yl)oxy]pent-4-yn-2-yl] 4-methylbenzenesulfonate

C16H22O4S — CID 153482910

IUPAC[(2R)-1-[(2-methylpropan-2-yl)oxy]pent-4-yn-2-yl] 4-methylbenzenesulfonate
SMILESC#CC[C@H](COC(C)(C)C)OS(=O)(=O)c1ccc(C)cc1
InChIInChI=1S/C16H22O4S/c1-6-7-14(12-19-16(3,4)5)20-21(17,18)15-10-8-13(2)9-11-15/h1,8-11,14H,7,12H2,2-5H3/t14-/m1/s1
InChIKeyNUMAJZJKWCESHP-CQSZACIVSA-N
MW310.42 g/mol
LogP2.91
Rot. Bonds6

About [(2R)-1-[(2-methylpropan-2-yl)oxy]pent-4-yn-2-yl] 4-methylbenzenesulfonate

[(2R)-1-[(2-methylpropan-2-yl)oxy]pent-4-yn-2-yl] 4-methylbenzenesulfonate (PubChem CID 153482910) has the molecular formula C16H22O4S and a molecular weight of 310.42 g/mol. Its IUPAC name is [(2R)-1-[(2-methylpropan-2-yl)oxy]pent-4-yn-2-yl] 4-methylbenzenesulfonate.

Molecular Properties

Compound Name[(2R)-1-[(2-methylpropan-2-yl)oxy]pent-4-yn-2-yl] 4-methylbenzenesulfonate
PubChem CID153482910
Molecular FormulaC16H22O4S
Molecular Weight310.42 g/mol
Exact Mass310.12
IUPAC Name[(2R)-1-[(2-methylpropan-2-yl)oxy]pent-4-yn-2-yl] 4-methylbenzenesulfonate
SMILESC#CC[C@H](COC(C)(C)C)OS(=O)(=O)c1ccc(C)cc1
InChIInChI=1S/C16H22O4S/c1-6-7-14(12-19-16(3,4)5)20-21(17,18)15-10-8-13(2)9-11-15/h1,8-11,14H,7,12H2,2-5H3/t14-/m1/s1
InChIKeyNUMAJZJKWCESHP-CQSZACIVSA-N
XLogP2.91
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.42
LogP ≤ 52.91
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

Butyl-p-toluenesulfonate
CID 13066
p-Toluenesulfonic acid, 2-propynyl ester
CID 22547
Triethylene glycol di-p-tosylate
CID 316652
2-Pentanol, 2-(4-methylbenzenesulfonate)
CID 99753
Oxiranemethanol, 4-methylbenzenesulfonate, (S)-
CID 153296
Glycidyl tosylate, (R)-
CID 154187
Isopropyl tosylate
CID 598985
2,2-Dimethyl-1,3-dioxolan-4-ylmethyl p-toluenesulfonate
CID 235097
3,6,9,12-Tetraoxatetradecane-1,14-diyl bis(4-methylbenzenesulfonate)
CID 361968
Ethanol, 2-methoxy-, 1-(4-methylbenzenesulfonate)
CID 86977
2-[2-(2-(18F)fluoroethoxy)ethoxy]ethyl 4-methylbenzenesulfonate
CID 71462616
Glycidyl tosylate
CID 160868

Frequently Asked Questions

What is the IUPAC name of [(2R)-1-[(2-methylpropan-2-yl)oxy]pent-4-yn-2-yl] 4-methylbenzenesulfonate?
The IUPAC name of [(2R)-1-[(2-methylpropan-2-yl)oxy]pent-4-yn-2-yl] 4-methylbenzenesulfonate (CID 153482910) is [(2R)-1-[(2-methylpropan-2-yl)oxy]pent-4-yn-2-yl] 4-methylbenzenesulfonate.
What is the SMILES notation for [(2R)-1-[(2-methylpropan-2-yl)oxy]pent-4-yn-2-yl] 4-methylbenzenesulfonate?
The canonical SMILES for [(2R)-1-[(2-methylpropan-2-yl)oxy]pent-4-yn-2-yl] 4-methylbenzenesulfonate is C#CC[C@H](COC(C)(C)C)OS(=O)(=O)c1ccc(C)cc1.
What is the InChIKey of [(2R)-1-[(2-methylpropan-2-yl)oxy]pent-4-yn-2-yl] 4-methylbenzenesulfonate?
The InChIKey is NUMAJZJKWCESHP-CQSZACIVSA-N. The full InChI is InChI=1S/C16H22O4S/c1-6-7-14(12-19-16(3,4)5)20-21(17,18)15-10-8-13(2)9-11-15/h1,8-11,14H,7,12H2,2-5H3/t14-/m1/s1.
What are the key properties of [(2R)-1-[(2-methylpropan-2-yl)oxy]pent-4-yn-2-yl] 4-methylbenzenesulfonate?
[(2R)-1-[(2-methylpropan-2-yl)oxy]pent-4-yn-2-yl] 4-methylbenzenesulfonate has a molecular weight of 310.42 g/mol, XLogP of 2.91, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R)-1-[(2-methylpropan-2-yl)oxy]pent-4-yn-2-yl] 4-methylbenzenesulfonate is sourced from PubChem (CID 153482910), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).