(1,1-dioxothiolan-3-yl) 4-methylbenzenesulfonate

C11H14O5S2 — CID 3113012

IUPAC(1,1-dioxothiolan-3-yl) 4-methylbenzenesulfonate
SMILESCc1ccc(S(=O)(=O)OC2CCS(=O)(=O)C2)cc1
InChIInChI=1S/C11H14O5S2/c1-9-2-4-11(5-3-9)18(14,15)16-10-6-7-17(12,13)8-10/h2-5,10H,6-8H2,1H3
InChIKeyHPFWDJBLUMEKKP-UHFFFAOYSA-N
MW290.36 g/mol
LogP0.89
Rot. Bonds3

About (1,1-dioxothiolan-3-yl) 4-methylbenzenesulfonate

(1,1-dioxothiolan-3-yl) 4-methylbenzenesulfonate (PubChem CID 3113012) has the molecular formula C11H14O5S2 and a molecular weight of 290.36 g/mol. Its IUPAC name is (1,1-dioxothiolan-3-yl) 4-methylbenzenesulfonate.

Molecular Properties

Compound Name(1,1-dioxothiolan-3-yl) 4-methylbenzenesulfonate
PubChem CID3113012
Molecular FormulaC11H14O5S2
Molecular Weight290.36 g/mol
Exact Mass290.03
IUPAC Name(1,1-dioxothiolan-3-yl) 4-methylbenzenesulfonate
SMILESCc1ccc(S(=O)(=O)OC2CCS(=O)(=O)C2)cc1
InChIInChI=1S/C11H14O5S2/c1-9-2-4-11(5-3-9)18(14,15)16-10-6-7-17(12,13)8-10/h2-5,10H,6-8H2,1H3
InChIKeyHPFWDJBLUMEKKP-UHFFFAOYSA-N
XLogP0.89
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 ≤ 50.89
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-dioxothiolan-3-yl) 4-methylbenzenesulfonate?
The IUPAC name of (1,1-dioxothiolan-3-yl) 4-methylbenzenesulfonate (CID 3113012) is (1,1-dioxothiolan-3-yl) 4-methylbenzenesulfonate.
What is the SMILES notation for (1,1-dioxothiolan-3-yl) 4-methylbenzenesulfonate?
The canonical SMILES for (1,1-dioxothiolan-3-yl) 4-methylbenzenesulfonate is Cc1ccc(S(=O)(=O)OC2CCS(=O)(=O)C2)cc1.
What is the InChIKey of (1,1-dioxothiolan-3-yl) 4-methylbenzenesulfonate?
The InChIKey is HPFWDJBLUMEKKP-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H14O5S2/c1-9-2-4-11(5-3-9)18(14,15)16-10-6-7-17(12,13)8-10/h2-5,10H,6-8H2,1H3.
What are the key properties of (1,1-dioxothiolan-3-yl) 4-methylbenzenesulfonate?
(1,1-dioxothiolan-3-yl) 4-methylbenzenesulfonate has a molecular weight of 290.36 g/mol, XLogP of 0.89, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (1,1-dioxothiolan-3-yl) 4-methylbenzenesulfonate is sourced from PubChem (CID 3113012), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).