(5-methoxycyclopent-2-en-1-yl)methanesulfonic acid

C7H12O4S — CID 166656456

IUPAC(5-methoxycyclopent-2-en-1-yl)methanesulfonic acid
SMILESCOC1CC=CC1CS(=O)(=O)O
InChIInChI=1S/C7H12O4S/c1-11-7-4-2-3-6(7)5-12(8,9)10/h2-3,6-7H,4-5H2,1H3,(H,8,9,10)
InChIKeyDDJYQRYOQKWVDS-UHFFFAOYSA-N
MW192.24 g/mol
LogP0.47
Rot. Bonds3

About (5-methoxycyclopent-2-en-1-yl)methanesulfonic acid

(5-methoxycyclopent-2-en-1-yl)methanesulfonic acid (PubChem CID 166656456) has the molecular formula C7H12O4S and a molecular weight of 192.24 g/mol. Its IUPAC name is (5-methoxycyclopent-2-en-1-yl)methanesulfonic acid.

Molecular Properties

Compound Name(5-methoxycyclopent-2-en-1-yl)methanesulfonic acid
PubChem CID166656456
Molecular FormulaC7H12O4S
Molecular Weight192.24 g/mol
Exact Mass192.05
IUPAC Name(5-methoxycyclopent-2-en-1-yl)methanesulfonic acid
SMILESCOC1CC=CC1CS(=O)(=O)O
InChIInChI=1S/C7H12O4S/c1-11-7-4-2-3-6(7)5-12(8,9)10/h2-3,6-7H,4-5H2,1H3,(H,8,9,10)
InChIKeyDDJYQRYOQKWVDS-UHFFFAOYSA-N
XLogP0.47
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500192.24
LogP ≤ 50.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (5-methoxycyclopent-2-en-1-yl)methanesulfonic acid?
The IUPAC name of (5-methoxycyclopent-2-en-1-yl)methanesulfonic acid (CID 166656456) is (5-methoxycyclopent-2-en-1-yl)methanesulfonic acid.
What is the SMILES notation for (5-methoxycyclopent-2-en-1-yl)methanesulfonic acid?
The canonical SMILES for (5-methoxycyclopent-2-en-1-yl)methanesulfonic acid is COC1CC=CC1CS(=O)(=O)O.
What is the InChIKey of (5-methoxycyclopent-2-en-1-yl)methanesulfonic acid?
The InChIKey is DDJYQRYOQKWVDS-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H12O4S/c1-11-7-4-2-3-6(7)5-12(8,9)10/h2-3,6-7H,4-5H2,1H3,(H,8,9,10).
What are the key properties of (5-methoxycyclopent-2-en-1-yl)methanesulfonic acid?
(5-methoxycyclopent-2-en-1-yl)methanesulfonic acid has a molecular weight of 192.24 g/mol, XLogP of 0.47, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (5-methoxycyclopent-2-en-1-yl)methanesulfonic acid is sourced from PubChem (CID 166656456), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).