4-(benzenesulfonyl)-1,1-dioxothiolan-3-ol

C10H12O5S2 — CID 2829780

IUPAC4-(benzenesulfonyl)-1,1-dioxothiolan-3-ol
SMILESO=S1(=O)CC(O)C(S(=O)(=O)c2ccccc2)C1
InChIInChI=1S/C10H12O5S2/c11-9-6-16(12,13)7-10(9)17(14,15)8-4-2-1-3-5-8/h1-5,9-11H,6-7H2
InChIKeyNWFDAZLGOULDJY-UHFFFAOYSA-N
MW276.33 g/mol
LogP-0.38
Rot. Bonds2

About 4-(benzenesulfonyl)-1,1-dioxothiolan-3-ol

4-(benzenesulfonyl)-1,1-dioxothiolan-3-ol (PubChem CID 2829780) has the molecular formula C10H12O5S2 and a molecular weight of 276.33 g/mol. Its IUPAC name is 4-(benzenesulfonyl)-1,1-dioxothiolan-3-ol.

Molecular Properties

Compound Name4-(benzenesulfonyl)-1,1-dioxothiolan-3-ol
PubChem CID2829780
Molecular FormulaC10H12O5S2
Molecular Weight276.33 g/mol
Exact Mass276.01
IUPAC Name4-(benzenesulfonyl)-1,1-dioxothiolan-3-ol
SMILESO=S1(=O)CC(O)C(S(=O)(=O)c2ccccc2)C1
InChIInChI=1S/C10H12O5S2/c11-9-6-16(12,13)7-10(9)17(14,15)8-4-2-1-3-5-8/h1-5,9-11H,6-7H2
InChIKeyNWFDAZLGOULDJY-UHFFFAOYSA-N
XLogP-0.38
TPSA88.51 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.33
LogP ≤ 5-0.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-(benzenesulfonyl)-1,1-dioxothiolan-3-ol?
The IUPAC name of 4-(benzenesulfonyl)-1,1-dioxothiolan-3-ol (CID 2829780) is 4-(benzenesulfonyl)-1,1-dioxothiolan-3-ol.
What is the SMILES notation for 4-(benzenesulfonyl)-1,1-dioxothiolan-3-ol?
The canonical SMILES for 4-(benzenesulfonyl)-1,1-dioxothiolan-3-ol is O=S1(=O)CC(O)C(S(=O)(=O)c2ccccc2)C1.
What is the InChIKey of 4-(benzenesulfonyl)-1,1-dioxothiolan-3-ol?
The InChIKey is NWFDAZLGOULDJY-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H12O5S2/c11-9-6-16(12,13)7-10(9)17(14,15)8-4-2-1-3-5-8/h1-5,9-11H,6-7H2.
What are the key properties of 4-(benzenesulfonyl)-1,1-dioxothiolan-3-ol?
4-(benzenesulfonyl)-1,1-dioxothiolan-3-ol has a molecular weight of 276.33 g/mol, XLogP of -0.38, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(benzenesulfonyl)-1,1-dioxothiolan-3-ol is sourced from PubChem (CID 2829780), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).