4-(4-methylphenyl)sulfonyl-1,1-dioxothiolan-3-ol

C11H14O5S2 — CID 2829781

IUPAC4-(4-methylphenyl)sulfonyl-1,1-dioxothiolan-3-ol
SMILESCc1ccc(S(=O)(=O)C2CS(=O)(=O)CC2O)cc1
InChIInChI=1S/C11H14O5S2/c1-8-2-4-9(5-3-8)18(15,16)11-7-17(13,14)6-10(11)12/h2-5,10-12H,6-7H2,1H3
InChIKeyDURFIQKSHZOMGO-UHFFFAOYSA-N
MW290.36 g/mol
LogP-0.07
Rot. Bonds2

About 4-(4-methylphenyl)sulfonyl-1,1-dioxothiolan-3-ol

4-(4-methylphenyl)sulfonyl-1,1-dioxothiolan-3-ol (PubChem CID 2829781) has the molecular formula C11H14O5S2 and a molecular weight of 290.36 g/mol. Its IUPAC name is 4-(4-methylphenyl)sulfonyl-1,1-dioxothiolan-3-ol.

Molecular Properties

Compound Name4-(4-methylphenyl)sulfonyl-1,1-dioxothiolan-3-ol
PubChem CID2829781
Molecular FormulaC11H14O5S2
Molecular Weight290.36 g/mol
Exact Mass290.03
IUPAC Name4-(4-methylphenyl)sulfonyl-1,1-dioxothiolan-3-ol
SMILESCc1ccc(S(=O)(=O)C2CS(=O)(=O)CC2O)cc1
InChIInChI=1S/C11H14O5S2/c1-8-2-4-9(5-3-8)18(15,16)11-7-17(13,14)6-10(11)12/h2-5,10-12H,6-7H2,1H3
InChIKeyDURFIQKSHZOMGO-UHFFFAOYSA-N
XLogP-0.07
TPSA88.51 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.36
LogP ≤ 5-0.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-(4-methylphenyl)sulfonyl-1,1-dioxothiolan-3-ol?
The IUPAC name of 4-(4-methylphenyl)sulfonyl-1,1-dioxothiolan-3-ol (CID 2829781) is 4-(4-methylphenyl)sulfonyl-1,1-dioxothiolan-3-ol.
What is the SMILES notation for 4-(4-methylphenyl)sulfonyl-1,1-dioxothiolan-3-ol?
The canonical SMILES for 4-(4-methylphenyl)sulfonyl-1,1-dioxothiolan-3-ol is Cc1ccc(S(=O)(=O)C2CS(=O)(=O)CC2O)cc1.
What is the InChIKey of 4-(4-methylphenyl)sulfonyl-1,1-dioxothiolan-3-ol?
The InChIKey is DURFIQKSHZOMGO-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H14O5S2/c1-8-2-4-9(5-3-8)18(15,16)11-7-17(13,14)6-10(11)12/h2-5,10-12H,6-7H2,1H3.
What are the key properties of 4-(4-methylphenyl)sulfonyl-1,1-dioxothiolan-3-ol?
4-(4-methylphenyl)sulfonyl-1,1-dioxothiolan-3-ol has a molecular weight of 290.36 g/mol, XLogP of -0.07, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-methylphenyl)sulfonyl-1,1-dioxothiolan-3-ol is sourced from PubChem (CID 2829781), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).