(4-benzoyloxydithiolan-4-yl) benzoate

C17H14O4S2 — CID 10291296

IUPAC(4-benzoyloxydithiolan-4-yl) benzoate
SMILESO=C(OC1(OC(=O)c2ccccc2)CSSC1)c1ccccc1
InChIInChI=1S/C17H14O4S2/c18-15(13-7-3-1-4-8-13)20-17(11-22-23-12-17)21-16(19)14-9-5-2-6-10-14/h1-10H,11-12H2
InChIKeyMQPIJHLBPMMULW-UHFFFAOYSA-N
MW346.43 g/mol
LogP3.79
Rot. Bonds4

About (4-benzoyloxydithiolan-4-yl) benzoate

(4-benzoyloxydithiolan-4-yl) benzoate (PubChem CID 10291296) has the molecular formula C17H14O4S2 and a molecular weight of 346.43 g/mol. Its IUPAC name is (4-benzoyloxydithiolan-4-yl) benzoate.

Molecular Properties

Compound Name(4-benzoyloxydithiolan-4-yl) benzoate
PubChem CID10291296
Molecular FormulaC17H14O4S2
Molecular Weight346.43 g/mol
Exact Mass346.03
IUPAC Name(4-benzoyloxydithiolan-4-yl) benzoate
SMILESO=C(OC1(OC(=O)c2ccccc2)CSSC1)c1ccccc1
InChIInChI=1S/C17H14O4S2/c18-15(13-7-3-1-4-8-13)20-17(11-22-23-12-17)21-16(19)14-9-5-2-6-10-14/h1-10H,11-12H2
InChIKeyMQPIJHLBPMMULW-UHFFFAOYSA-N
XLogP3.79
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.43
LogP ≤ 53.79
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'disulphide', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Related Compounds

1-adamantyl benzoate
CID 2753105
1-benzoyloxycyclopropane-1-carboxylic acid
CID 170565634
(1-methylcyclopropyl) benzoate
CID 14416714
(2,2-dibromo-1-methylcyclopropyl) benzoate
CID 134894705
(1-carbonochloridoylcyclopentyl) benzoate
CID 125471954
(3-formyl-1-bicyclo[1.1.1]pentanyl) benzoate
CID 131801179
(1-phenacylcyclopropyl) benzoate
CID 10660387
argon;benzoyl benzenecarboperoxoate
CID 161437596
CID 19766641
CID 19766641
benzoyl benzenecarboperoxoate;hydron
CID 20524010
(1-cyclohexylcyclohexyl) benzoate
CID 54286012
1-(benzoyloxymethyl)cyclopropane-1-carboxylic acid
CID 174589063

Frequently Asked Questions

What is the IUPAC name of (4-benzoyloxydithiolan-4-yl) benzoate?
The IUPAC name of (4-benzoyloxydithiolan-4-yl) benzoate (CID 10291296) is (4-benzoyloxydithiolan-4-yl) benzoate.
What is the SMILES notation for (4-benzoyloxydithiolan-4-yl) benzoate?
The canonical SMILES for (4-benzoyloxydithiolan-4-yl) benzoate is O=C(OC1(OC(=O)c2ccccc2)CSSC1)c1ccccc1.
What is the InChIKey of (4-benzoyloxydithiolan-4-yl) benzoate?
The InChIKey is MQPIJHLBPMMULW-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H14O4S2/c18-15(13-7-3-1-4-8-13)20-17(11-22-23-12-17)21-16(19)14-9-5-2-6-10-14/h1-10H,11-12H2.
What are the key properties of (4-benzoyloxydithiolan-4-yl) benzoate?
(4-benzoyloxydithiolan-4-yl) benzoate has a molecular weight of 346.43 g/mol, XLogP of 3.79, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (4-benzoyloxydithiolan-4-yl) benzoate is sourced from PubChem (CID 10291296), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).