[4-[3-(hydroxymethyl)phenyl]-5-methylsulfonyloxypentyl] methanesulfonate

C14H22O7S2 — CID 101115327

IUPAC[4-[3-(hydroxymethyl)phenyl]-5-methylsulfonyloxypentyl] methanesulfonate
SMILESCS(=O)(=O)OCCCC(COS(C)(=O)=O)c1cccc(CO)c1
InChIInChI=1S/C14H22O7S2/c1-22(16,17)20-8-4-7-14(11-21-23(2,18)19)13-6-3-5-12(9-13)10-15/h3,5-6,9,14-15H,4,7-8,10-11H2,1-2H3
InChIKeyGAFOGARBVVWCLB-UHFFFAOYSA-N
MW366.46 g/mol
LogP1.00
Rot. Bonds10

About [4-[3-(hydroxymethyl)phenyl]-5-methylsulfonyloxypentyl] methanesulfonate

[4-[3-(hydroxymethyl)phenyl]-5-methylsulfonyloxypentyl] methanesulfonate (PubChem CID 101115327) has the molecular formula C14H22O7S2 and a molecular weight of 366.46 g/mol. Its IUPAC name is [4-[3-(hydroxymethyl)phenyl]-5-methylsulfonyloxypentyl] methanesulfonate.

Molecular Properties

Compound Name[4-[3-(hydroxymethyl)phenyl]-5-methylsulfonyloxypentyl] methanesulfonate
PubChem CID101115327
Molecular FormulaC14H22O7S2
Molecular Weight366.46 g/mol
Exact Mass366.08
IUPAC Name[4-[3-(hydroxymethyl)phenyl]-5-methylsulfonyloxypentyl] methanesulfonate
SMILESCS(=O)(=O)OCCCC(COS(C)(=O)=O)c1cccc(CO)c1
InChIInChI=1S/C14H22O7S2/c1-22(16,17)20-8-4-7-14(11-21-23(2,18)19)13-6-3-5-12(9-13)10-15/h3,5-6,9,14-15H,4,7-8,10-11H2,1-2H3
InChIKeyGAFOGARBVVWCLB-UHFFFAOYSA-N
XLogP1.00
TPSA106.97 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500366.46
LogP ≤ 51.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [4-[3-(hydroxymethyl)phenyl]-5-methylsulfonyloxypentyl] methanesulfonate?
The IUPAC name of [4-[3-(hydroxymethyl)phenyl]-5-methylsulfonyloxypentyl] methanesulfonate (CID 101115327) is [4-[3-(hydroxymethyl)phenyl]-5-methylsulfonyloxypentyl] methanesulfonate.
What is the SMILES notation for [4-[3-(hydroxymethyl)phenyl]-5-methylsulfonyloxypentyl] methanesulfonate?
The canonical SMILES for [4-[3-(hydroxymethyl)phenyl]-5-methylsulfonyloxypentyl] methanesulfonate is CS(=O)(=O)OCCCC(COS(C)(=O)=O)c1cccc(CO)c1.
What is the InChIKey of [4-[3-(hydroxymethyl)phenyl]-5-methylsulfonyloxypentyl] methanesulfonate?
The InChIKey is GAFOGARBVVWCLB-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H22O7S2/c1-22(16,17)20-8-4-7-14(11-21-23(2,18)19)13-6-3-5-12(9-13)10-15/h3,5-6,9,14-15H,4,7-8,10-11H2,1-2H3.
What are the key properties of [4-[3-(hydroxymethyl)phenyl]-5-methylsulfonyloxypentyl] methanesulfonate?
[4-[3-(hydroxymethyl)phenyl]-5-methylsulfonyloxypentyl] methanesulfonate has a molecular weight of 366.46 g/mol, XLogP of 1.00, 10 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[3-(hydroxymethyl)phenyl]-5-methylsulfonyloxypentyl] methanesulfonate is sourced from PubChem (CID 101115327), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).