(1,1-dioxo-4-phenylthiolan-3-yl) methanesulfonate

C11H14O5S2 — CID 130439491

IUPAC(1,1-dioxo-4-phenylthiolan-3-yl) methanesulfonate
SMILESCS(=O)(=O)OC1CS(=O)(=O)CC1c1ccccc1
InChIInChI=1S/C11H14O5S2/c1-17(12,13)16-11-8-18(14,15)7-10(11)9-5-3-2-4-6-9/h2-6,10-11H,7-8H2,1H3
InChIKeySAGZBUOIAVLABU-UHFFFAOYSA-N
MW290.36 g/mol
LogP0.54
Rot. Bonds3

About (1,1-dioxo-4-phenylthiolan-3-yl) methanesulfonate

(1,1-dioxo-4-phenylthiolan-3-yl) methanesulfonate (PubChem CID 130439491) has the molecular formula C11H14O5S2 and a molecular weight of 290.36 g/mol. Its IUPAC name is (1,1-dioxo-4-phenylthiolan-3-yl) methanesulfonate.

Molecular Properties

Compound Name(1,1-dioxo-4-phenylthiolan-3-yl) methanesulfonate
PubChem CID130439491
Molecular FormulaC11H14O5S2
Molecular Weight290.36 g/mol
Exact Mass290.03
IUPAC Name(1,1-dioxo-4-phenylthiolan-3-yl) methanesulfonate
SMILESCS(=O)(=O)OC1CS(=O)(=O)CC1c1ccccc1
InChIInChI=1S/C11H14O5S2/c1-17(12,13)16-11-8-18(14,15)7-10(11)9-5-3-2-4-6-9/h2-6,10-11H,7-8H2,1H3
InChIKeySAGZBUOIAVLABU-UHFFFAOYSA-N
XLogP0.54
TPSA77.51 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.36
LogP ≤ 50.54
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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 (1,1-dioxo-4-phenylthiolan-3-yl) methanesulfonate?
The IUPAC name of (1,1-dioxo-4-phenylthiolan-3-yl) methanesulfonate (CID 130439491) is (1,1-dioxo-4-phenylthiolan-3-yl) methanesulfonate.
What is the SMILES notation for (1,1-dioxo-4-phenylthiolan-3-yl) methanesulfonate?
The canonical SMILES for (1,1-dioxo-4-phenylthiolan-3-yl) methanesulfonate is CS(=O)(=O)OC1CS(=O)(=O)CC1c1ccccc1.
What is the InChIKey of (1,1-dioxo-4-phenylthiolan-3-yl) methanesulfonate?
The InChIKey is SAGZBUOIAVLABU-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H14O5S2/c1-17(12,13)16-11-8-18(14,15)7-10(11)9-5-3-2-4-6-9/h2-6,10-11H,7-8H2,1H3.
What are the key properties of (1,1-dioxo-4-phenylthiolan-3-yl) methanesulfonate?
(1,1-dioxo-4-phenylthiolan-3-yl) methanesulfonate has a molecular weight of 290.36 g/mol, XLogP of 0.54, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (1,1-dioxo-4-phenylthiolan-3-yl) methanesulfonate is sourced from PubChem (CID 130439491), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).