[5-(3,3-dimethyloxiran-2-yl)-3-methylpentyl] 4-methylbenzenesulfonate

C17H26O4S — CID 10914383

IUPAC[5-(3,3-dimethyloxiran-2-yl)-3-methylpentyl] 4-methylbenzenesulfonate
SMILESCc1ccc(S(=O)(=O)OCCC(C)CCC2OC2(C)C)cc1
InChIInChI=1S/C17H26O4S/c1-13-5-8-15(9-6-13)22(18,19)20-12-11-14(2)7-10-16-17(3,4)21-16/h5-6,8-9,14,16H,7,10-12H2,1-4H3
InChIKeyBVSYWZZEOXMFJY-UHFFFAOYSA-N
MW326.46 g/mol
LogP3.68
Rot. Bonds8

About [5-(3,3-dimethyloxiran-2-yl)-3-methylpentyl] 4-methylbenzenesulfonate

[5-(3,3-dimethyloxiran-2-yl)-3-methylpentyl] 4-methylbenzenesulfonate (PubChem CID 10914383) has the molecular formula C17H26O4S and a molecular weight of 326.46 g/mol. Its IUPAC name is [5-(3,3-dimethyloxiran-2-yl)-3-methylpentyl] 4-methylbenzenesulfonate.

Molecular Properties

Compound Name[5-(3,3-dimethyloxiran-2-yl)-3-methylpentyl] 4-methylbenzenesulfonate
PubChem CID10914383
Molecular FormulaC17H26O4S
Molecular Weight326.46 g/mol
Exact Mass326.16
IUPAC Name[5-(3,3-dimethyloxiran-2-yl)-3-methylpentyl] 4-methylbenzenesulfonate
SMILESCc1ccc(S(=O)(=O)OCCC(C)CCC2OC2(C)C)cc1
InChIInChI=1S/C17H26O4S/c1-13-5-8-15(9-6-13)22(18,19)20-12-11-14(2)7-10-16-17(3,4)21-16/h5-6,8-9,14,16H,7,10-12H2,1-4H3
InChIKeyBVSYWZZEOXMFJY-UHFFFAOYSA-N
XLogP3.68
TPSA55.90 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.46
LogP ≤ 53.68
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

1-Hexadecanol, 1-(4-methylbenzenesulfonate)
CID 80171
Benzenesulfonic acid, 4-methyl-, dodecyl ester
CID 82417
Octadecyl p-Toluenesulfonate
CID 229551
2-Methoxybutyl P-toluenesulfonate
CID 5240407
(Tetrahydro-2H-pyran-4-yl)methyl 4-methylbenzenesulfonate
CID 19077576
Heptyl p-toluenesulfonate
CID 599295
n-Octyl p-Toluenesulfonate
CID 599296
(1S,2R,5S)-(+)-Menthyl (R)-p-toluenesulfinate
CID 10968417
Tetradecyl 4-methylbenzenesulfonate
CID 266779
(1R,2S,5R)-(-)-Menthyl (S)-p-toluenesulfinate
CID 329519
4-Methoxycyclohexyl tosylate, cis-
CID 60517
(1R,2S,5R)-5-methyl-2-(propan-2-yl)cyclohexyl 4-methylbenzene-1-sulfonate
CID 5337675

Frequently Asked Questions

What is the IUPAC name of [5-(3,3-dimethyloxiran-2-yl)-3-methylpentyl] 4-methylbenzenesulfonate?
The IUPAC name of [5-(3,3-dimethyloxiran-2-yl)-3-methylpentyl] 4-methylbenzenesulfonate (CID 10914383) is [5-(3,3-dimethyloxiran-2-yl)-3-methylpentyl] 4-methylbenzenesulfonate.
What is the SMILES notation for [5-(3,3-dimethyloxiran-2-yl)-3-methylpentyl] 4-methylbenzenesulfonate?
The canonical SMILES for [5-(3,3-dimethyloxiran-2-yl)-3-methylpentyl] 4-methylbenzenesulfonate is Cc1ccc(S(=O)(=O)OCCC(C)CCC2OC2(C)C)cc1.
What is the InChIKey of [5-(3,3-dimethyloxiran-2-yl)-3-methylpentyl] 4-methylbenzenesulfonate?
The InChIKey is BVSYWZZEOXMFJY-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H26O4S/c1-13-5-8-15(9-6-13)22(18,19)20-12-11-14(2)7-10-16-17(3,4)21-16/h5-6,8-9,14,16H,7,10-12H2,1-4H3.
What are the key properties of [5-(3,3-dimethyloxiran-2-yl)-3-methylpentyl] 4-methylbenzenesulfonate?
[5-(3,3-dimethyloxiran-2-yl)-3-methylpentyl] 4-methylbenzenesulfonate has a molecular weight of 326.46 g/mol, XLogP of 3.68, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [5-(3,3-dimethyloxiran-2-yl)-3-methylpentyl] 4-methylbenzenesulfonate is sourced from PubChem (CID 10914383), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).