[3-(4-methylphenyl)-5-methylsulfonyloxypentyl] methanesulfonate

C14H22O6S2 — CID 53387275

IUPAC[3-(4-methylphenyl)-5-methylsulfonyloxypentyl] methanesulfonate
SMILESCc1ccc(C(CCOS(C)(=O)=O)CCOS(C)(=O)=O)cc1
InChIInChI=1S/C14H22O6S2/c1-12-4-6-13(7-5-12)14(8-10-19-21(2,15)16)9-11-20-22(3,17)18/h4-7,14H,8-11H2,1-3H3
InChIKeyBISFWEFGOLGNDF-UHFFFAOYSA-N
MW350.46 g/mol
LogP1.81
Rot. Bonds9

About [3-(4-methylphenyl)-5-methylsulfonyloxypentyl] methanesulfonate

[3-(4-methylphenyl)-5-methylsulfonyloxypentyl] methanesulfonate (PubChem CID 53387275) has the molecular formula C14H22O6S2 and a molecular weight of 350.46 g/mol. Its IUPAC name is [3-(4-methylphenyl)-5-methylsulfonyloxypentyl] methanesulfonate.

Molecular Properties

Compound Name[3-(4-methylphenyl)-5-methylsulfonyloxypentyl] methanesulfonate
PubChem CID53387275
Molecular FormulaC14H22O6S2
Molecular Weight350.46 g/mol
Exact Mass350.09
IUPAC Name[3-(4-methylphenyl)-5-methylsulfonyloxypentyl] methanesulfonate
SMILESCc1ccc(C(CCOS(C)(=O)=O)CCOS(C)(=O)=O)cc1
InChIInChI=1S/C14H22O6S2/c1-12-4-6-13(7-5-12)14(8-10-19-21(2,15)16)9-11-20-22(3,17)18/h4-7,14H,8-11H2,1-3H3
InChIKeyBISFWEFGOLGNDF-UHFFFAOYSA-N
XLogP1.81
TPSA86.74 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.46
LogP ≤ 51.81
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

[(3R)-3-phenylpentyl] methanesulfonate
CID 58431268
3,4-diphenylbutyl methanesulfonate
CID 10063639
[3-phenyl-3-(4-phenylphenyl)propyl] methanesulfonate
CID 18432024
2-(4-methyl-N-(4-methylphenyl)anilino)ethyl methanesulfonate
CID 91734245
2-(4-methylanilino)ethyl methanesulfonate
CID 90045939
(4-methylphenyl)methyl methanesulfonate
CID 22896234
2-[2-[2-[(4-methylphenyl)methoxy]ethoxy]ethoxy]ethyl methanesulfonate
CID 118048156
[3-(2-hydroxy-5-methylphenyl)-3-phenylpropyl] methanesulfonate
CID 142685942
3,3-difluoropropyl methanesulfonate
CID 150016360
1-methyl-4-undecan-6-ylbenzene
CID 54207407
3-[(4-methylphenyl)sulfonyl-[4-[(4-methylphenyl)sulfonyl-(3-methylsulfonyloxypropyl)amino]butyl]amino]propyl methanesulfonate
CID 23242814
(3R)-5-acetyloxy-3-(4-methylphenyl)pentanoic acid
CID 51050765

Frequently Asked Questions

What is the IUPAC name of [3-(4-methylphenyl)-5-methylsulfonyloxypentyl] methanesulfonate?
The IUPAC name of [3-(4-methylphenyl)-5-methylsulfonyloxypentyl] methanesulfonate (CID 53387275) is [3-(4-methylphenyl)-5-methylsulfonyloxypentyl] methanesulfonate.
What is the SMILES notation for [3-(4-methylphenyl)-5-methylsulfonyloxypentyl] methanesulfonate?
The canonical SMILES for [3-(4-methylphenyl)-5-methylsulfonyloxypentyl] methanesulfonate is Cc1ccc(C(CCOS(C)(=O)=O)CCOS(C)(=O)=O)cc1.
What is the InChIKey of [3-(4-methylphenyl)-5-methylsulfonyloxypentyl] methanesulfonate?
The InChIKey is BISFWEFGOLGNDF-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H22O6S2/c1-12-4-6-13(7-5-12)14(8-10-19-21(2,15)16)9-11-20-22(3,17)18/h4-7,14H,8-11H2,1-3H3.
What are the key properties of [3-(4-methylphenyl)-5-methylsulfonyloxypentyl] methanesulfonate?
[3-(4-methylphenyl)-5-methylsulfonyloxypentyl] methanesulfonate has a molecular weight of 350.46 g/mol, XLogP of 1.81, 9 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [3-(4-methylphenyl)-5-methylsulfonyloxypentyl] methanesulfonate is sourced from PubChem (CID 53387275), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).