1-(thiolan-2-yl)prop-2-ene-1-sulfonic acid

C7H12O3S2 — CID 175129907

IUPAC1-(thiolan-2-yl)prop-2-ene-1-sulfonic acid
SMILESC=CC(C1CCCS1)S(=O)(=O)O
InChIInChI=1S/C7H12O3S2/c1-2-7(12(8,9)10)6-4-3-5-11-6/h2,6-7H,1,3-5H2,(H,8,9,10)
InChIKeyCQUMPVVGJYBAIF-UHFFFAOYSA-N
MW208.30 g/mol
LogP1.32
Rot. Bonds3

About 1-(thiolan-2-yl)prop-2-ene-1-sulfonic acid

1-(thiolan-2-yl)prop-2-ene-1-sulfonic acid (PubChem CID 175129907) has the molecular formula C7H12O3S2 and a molecular weight of 208.30 g/mol. Its IUPAC name is 1-(thiolan-2-yl)prop-2-ene-1-sulfonic acid.

Molecular Properties

Compound Name1-(thiolan-2-yl)prop-2-ene-1-sulfonic acid
PubChem CID175129907
Molecular FormulaC7H12O3S2
Molecular Weight208.30 g/mol
Exact Mass208.02
IUPAC Name1-(thiolan-2-yl)prop-2-ene-1-sulfonic acid
SMILESC=CC(C1CCCS1)S(=O)(=O)O
InChIInChI=1S/C7H12O3S2/c1-2-7(12(8,9)10)6-4-3-5-11-6/h2,6-7H,1,3-5H2,(H,8,9,10)
InChIKeyCQUMPVVGJYBAIF-UHFFFAOYSA-N
XLogP1.32
TPSA54.37 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500208.30
LogP ≤ 51.32
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 1-(thiolan-2-yl)prop-2-ene-1-sulfonic acid?
The IUPAC name of 1-(thiolan-2-yl)prop-2-ene-1-sulfonic acid (CID 175129907) is 1-(thiolan-2-yl)prop-2-ene-1-sulfonic acid.
What is the SMILES notation for 1-(thiolan-2-yl)prop-2-ene-1-sulfonic acid?
The canonical SMILES for 1-(thiolan-2-yl)prop-2-ene-1-sulfonic acid is C=CC(C1CCCS1)S(=O)(=O)O.
What is the InChIKey of 1-(thiolan-2-yl)prop-2-ene-1-sulfonic acid?
The InChIKey is CQUMPVVGJYBAIF-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H12O3S2/c1-2-7(12(8,9)10)6-4-3-5-11-6/h2,6-7H,1,3-5H2,(H,8,9,10).
What are the key properties of 1-(thiolan-2-yl)prop-2-ene-1-sulfonic acid?
1-(thiolan-2-yl)prop-2-ene-1-sulfonic acid has a molecular weight of 208.30 g/mol, XLogP of 1.32, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(thiolan-2-yl)prop-2-ene-1-sulfonic acid is sourced from PubChem (CID 175129907), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).