6-(thiophen-2-ylmethoxy)hexyl methanesulfonate

C12H20O4S2 — CID 15880665

IUPAC6-(thiophen-2-ylmethoxy)hexyl methanesulfonate
SMILESCS(=O)(=O)OCCCCCCOCc1cccs1
InChIInChI=1S/C12H20O4S2/c1-18(13,14)16-9-5-3-2-4-8-15-11-12-7-6-10-17-12/h6-7,10H,2-5,8-9,11H2,1H3
InChIKeyZNYUSUZKDLGTPV-UHFFFAOYSA-N
MW292.42 g/mol
LogP2.80
Rot. Bonds10

About 6-(thiophen-2-ylmethoxy)hexyl methanesulfonate

6-(thiophen-2-ylmethoxy)hexyl methanesulfonate (PubChem CID 15880665) has the molecular formula C12H20O4S2 and a molecular weight of 292.42 g/mol. Its IUPAC name is 6-(thiophen-2-ylmethoxy)hexyl methanesulfonate.

Molecular Properties

Compound Name6-(thiophen-2-ylmethoxy)hexyl methanesulfonate
PubChem CID15880665
Molecular FormulaC12H20O4S2
Molecular Weight292.42 g/mol
Exact Mass292.08
IUPAC Name6-(thiophen-2-ylmethoxy)hexyl methanesulfonate
SMILESCS(=O)(=O)OCCCCCCOCc1cccs1
InChIInChI=1S/C12H20O4S2/c1-18(13,14)16-9-5-3-2-4-8-15-11-12-7-6-10-17-12/h6-7,10H,2-5,8-9,11H2,1H3
InChIKeyZNYUSUZKDLGTPV-UHFFFAOYSA-N
XLogP2.80
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.42
LogP ≤ 52.80
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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 6-(thiophen-2-ylmethoxy)hexyl methanesulfonate?
The IUPAC name of 6-(thiophen-2-ylmethoxy)hexyl methanesulfonate (CID 15880665) is 6-(thiophen-2-ylmethoxy)hexyl methanesulfonate.
What is the SMILES notation for 6-(thiophen-2-ylmethoxy)hexyl methanesulfonate?
The canonical SMILES for 6-(thiophen-2-ylmethoxy)hexyl methanesulfonate is CS(=O)(=O)OCCCCCCOCc1cccs1.
What is the InChIKey of 6-(thiophen-2-ylmethoxy)hexyl methanesulfonate?
The InChIKey is ZNYUSUZKDLGTPV-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H20O4S2/c1-18(13,14)16-9-5-3-2-4-8-15-11-12-7-6-10-17-12/h6-7,10H,2-5,8-9,11H2,1H3.
What are the key properties of 6-(thiophen-2-ylmethoxy)hexyl methanesulfonate?
6-(thiophen-2-ylmethoxy)hexyl methanesulfonate has a molecular weight of 292.42 g/mol, XLogP of 2.80, 10 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(thiophen-2-ylmethoxy)hexyl methanesulfonate is sourced from PubChem (CID 15880665), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).