4-(thiolan-2-yloxysulfinyl)benzenesulfonic acid

C10H12O5S3 — CID 57107713

IUPAC4-(thiolan-2-yloxysulfinyl)benzenesulfonic acid
SMILESO=S(OC1CCCS1)c1ccc(S(=O)(=O)O)cc1
InChIInChI=1S/C10H12O5S3/c11-17(15-10-2-1-7-16-10)8-3-5-9(6-4-8)18(12,13)14/h3-6,10H,1-2,7H2,(H,12,13,14)
InChIKeySLVALWCSGQFGKC-UHFFFAOYSA-N
MW308.40 g/mol
LogP1.83
Rot. Bonds4

About 4-(thiolan-2-yloxysulfinyl)benzenesulfonic acid

4-(thiolan-2-yloxysulfinyl)benzenesulfonic acid (PubChem CID 57107713) has the molecular formula C10H12O5S3 and a molecular weight of 308.40 g/mol. Its IUPAC name is 4-(thiolan-2-yloxysulfinyl)benzenesulfonic acid.

Molecular Properties

Compound Name4-(thiolan-2-yloxysulfinyl)benzenesulfonic acid
PubChem CID57107713
Molecular FormulaC10H12O5S3
Molecular Weight308.40 g/mol
Exact Mass307.98
IUPAC Name4-(thiolan-2-yloxysulfinyl)benzenesulfonic acid
SMILESO=S(OC1CCCS1)c1ccc(S(=O)(=O)O)cc1
InChIInChI=1S/C10H12O5S3/c11-17(15-10-2-1-7-16-10)8-3-5-9(6-4-8)18(12,13)14/h3-6,10H,1-2,7H2,(H,12,13,14)
InChIKeySLVALWCSGQFGKC-UHFFFAOYSA-N
XLogP1.83
TPSA80.67 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.40
LogP ≤ 51.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-(thiolan-2-yloxysulfinyl)benzenesulfonic acid?
The IUPAC name of 4-(thiolan-2-yloxysulfinyl)benzenesulfonic acid (CID 57107713) is 4-(thiolan-2-yloxysulfinyl)benzenesulfonic acid.
What is the SMILES notation for 4-(thiolan-2-yloxysulfinyl)benzenesulfonic acid?
The canonical SMILES for 4-(thiolan-2-yloxysulfinyl)benzenesulfonic acid is O=S(OC1CCCS1)c1ccc(S(=O)(=O)O)cc1.
What is the InChIKey of 4-(thiolan-2-yloxysulfinyl)benzenesulfonic acid?
The InChIKey is SLVALWCSGQFGKC-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H12O5S3/c11-17(15-10-2-1-7-16-10)8-3-5-9(6-4-8)18(12,13)14/h3-6,10H,1-2,7H2,(H,12,13,14).
What are the key properties of 4-(thiolan-2-yloxysulfinyl)benzenesulfonic acid?
4-(thiolan-2-yloxysulfinyl)benzenesulfonic acid has a molecular weight of 308.40 g/mol, XLogP of 1.83, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(thiolan-2-yloxysulfinyl)benzenesulfonic acid is sourced from PubChem (CID 57107713), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).