(1,1,1-trideuterio-3-methylbutan-2-yl) 4-methylbenzenesulfonate

C12H18O3S — CID 10014766

IUPAC(1,1,1-trideuterio-3-methylbutan-2-yl) 4-methylbenzenesulfonate
SMILES[2H]C([2H])([2H])C(OS(=O)(=O)c1ccc(C)cc1)C(C)C
InChIInChI=1S/C12H18O3S/c1-9(2)11(4)15-16(13,14)12-7-5-10(3)6-8-12/h5-9,11H,1-4H3/i4D3
InChIKeyYFRJBSSHABTVOA-GKOSEXJESA-N
MW245.36 g/mol
LogP2.74
Rot. Bonds5

About (1,1,1-trideuterio-3-methylbutan-2-yl) 4-methylbenzenesulfonate

(1,1,1-trideuterio-3-methylbutan-2-yl) 4-methylbenzenesulfonate (PubChem CID 10014766) has the molecular formula C12H18O3S and a molecular weight of 245.36 g/mol. Its IUPAC name is (1,1,1-trideuterio-3-methylbutan-2-yl) 4-methylbenzenesulfonate.

Molecular Properties

Compound Name(1,1,1-trideuterio-3-methylbutan-2-yl) 4-methylbenzenesulfonate
PubChem CID10014766
Molecular FormulaC12H18O3S
Molecular Weight245.36 g/mol
Exact Mass245.12
IUPAC Name(1,1,1-trideuterio-3-methylbutan-2-yl) 4-methylbenzenesulfonate
SMILES[2H]C([2H])([2H])C(OS(=O)(=O)c1ccc(C)cc1)C(C)C
InChIInChI=1S/C12H18O3S/c1-9(2)11(4)15-16(13,14)12-7-5-10(3)6-8-12/h5-9,11H,1-4H3/i4D3
InChIKeyYFRJBSSHABTVOA-GKOSEXJESA-N
XLogP2.74
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500245.36
LogP ≤ 52.74
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(2-deuterio-3-methylbutan-2-yl) 4-methylbenzenesulfonate
CID 10444469
1-(4-methylphenyl)sulfonyloxyethyl 4-methylbenzenesulfonate
CID 54380954
[(2R,3S)-3-(4-methylphenyl)butan-2-yl] 4-methylbenzenesulfonate
CID 102065222
[(2S)-4-methylpentan-2-yl] 4-methylbenzenesulfonate
CID 126764418
4-methylpentan-2-yl 4-methylbenzenesulfonate
CID 11021507
[(2R,3S)-3-(4-methylphenyl)sulfonyloxybutan-2-yl] acetate
CID 13261107
[(2S)-1-[(2S)-2-(4-methylphenyl)sulfonyloxypropoxy]propan-2-yl] 4-methylbenzenesulfonate
CID 100969078
3-oxobutan-2-yl 4-methylbenzenesulfonate
CID 11139291
deuteriomethyl 4-methylbenzenesulfonate
CID 129134824
[(2R)-3-fluoro-3-methylbutan-2-yl] 4-methylbenzenesulfonate
CID 134895663
butan-2-yl 4-methylbenzenesulfonate;tungsten
CID 58505309
[4-(hydroxymethyl)-2,5-dimethylhexan-3-yl] 4-methylbenzenesulfonate
CID 87937085

Frequently Asked Questions

What is the IUPAC name of (1,1,1-trideuterio-3-methylbutan-2-yl) 4-methylbenzenesulfonate?
The IUPAC name of (1,1,1-trideuterio-3-methylbutan-2-yl) 4-methylbenzenesulfonate (CID 10014766) is (1,1,1-trideuterio-3-methylbutan-2-yl) 4-methylbenzenesulfonate.
What is the SMILES notation for (1,1,1-trideuterio-3-methylbutan-2-yl) 4-methylbenzenesulfonate?
The canonical SMILES for (1,1,1-trideuterio-3-methylbutan-2-yl) 4-methylbenzenesulfonate is [2H]C([2H])([2H])C(OS(=O)(=O)c1ccc(C)cc1)C(C)C.
What is the InChIKey of (1,1,1-trideuterio-3-methylbutan-2-yl) 4-methylbenzenesulfonate?
The InChIKey is YFRJBSSHABTVOA-GKOSEXJESA-N. The full InChI is InChI=1S/C12H18O3S/c1-9(2)11(4)15-16(13,14)12-7-5-10(3)6-8-12/h5-9,11H,1-4H3/i4D3.
What are the key properties of (1,1,1-trideuterio-3-methylbutan-2-yl) 4-methylbenzenesulfonate?
(1,1,1-trideuterio-3-methylbutan-2-yl) 4-methylbenzenesulfonate has a molecular weight of 245.36 g/mol, XLogP of 2.74, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1,1,1-trideuterio-3-methylbutan-2-yl) 4-methylbenzenesulfonate is sourced from PubChem (CID 10014766), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).