thiophen-2-ylmethyl methanesulfonate

C6H8O3S2 — CID 18973430

IUPACthiophen-2-ylmethyl methanesulfonate
SMILESCS(=O)(=O)OCc1cccs1
InChIInChI=1S/C6H8O3S2/c1-11(7,8)9-5-6-3-2-4-10-6/h2-4H,5H2,1H3
InChIKeyYPPSVJYUVRPSMX-UHFFFAOYSA-N
MW192.26 g/mol
LogP1.22
Rot. Bonds3

About thiophen-2-ylmethyl methanesulfonate

thiophen-2-ylmethyl methanesulfonate (PubChem CID 18973430) has the molecular formula C6H8O3S2 and a molecular weight of 192.26 g/mol. Its IUPAC name is thiophen-2-ylmethyl methanesulfonate.

Molecular Properties

Compound Namethiophen-2-ylmethyl methanesulfonate
PubChem CID18973430
Molecular FormulaC6H8O3S2
Molecular Weight192.26 g/mol
Exact Mass191.99
IUPAC Namethiophen-2-ylmethyl methanesulfonate
SMILESCS(=O)(=O)OCc1cccs1
InChIInChI=1S/C6H8O3S2/c1-11(7,8)9-5-6-3-2-4-10-6/h2-4H,5H2,1H3
InChIKeyYPPSVJYUVRPSMX-UHFFFAOYSA-N
XLogP1.22
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500192.26
LogP ≤ 51.22
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of thiophen-2-ylmethyl methanesulfonate?
The IUPAC name of thiophen-2-ylmethyl methanesulfonate (CID 18973430) is thiophen-2-ylmethyl methanesulfonate.
What is the SMILES notation for thiophen-2-ylmethyl methanesulfonate?
The canonical SMILES for thiophen-2-ylmethyl methanesulfonate is CS(=O)(=O)OCc1cccs1.
What is the InChIKey of thiophen-2-ylmethyl methanesulfonate?
The InChIKey is YPPSVJYUVRPSMX-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H8O3S2/c1-11(7,8)9-5-6-3-2-4-10-6/h2-4H,5H2,1H3.
What are the key properties of thiophen-2-ylmethyl methanesulfonate?
thiophen-2-ylmethyl methanesulfonate has a molecular weight of 192.26 g/mol, XLogP of 1.22, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for thiophen-2-ylmethyl methanesulfonate is sourced from PubChem (CID 18973430), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).