phenyl benzoate;sulfuryl dichloride

C13H10Cl2O4S — CID 162241119

IUPACphenyl benzoate;sulfuryl dichloride
SMILESO=C(Oc1ccccc1)c1ccccc1.O=S(=O)(Cl)Cl
InChIInChI=1S/C13H10O2.Cl2O2S/c14-13(11-7-3-1-4-8-11)15-12-9-5-2-6-10-12;1-5(2,3)4/h1-10H;
InChIKeyZWSHHXLFNMSZAC-UHFFFAOYSA-N
MW333.19 g/mol
LogP3.61
Rot. Bonds2

About phenyl benzoate;sulfuryl dichloride

phenyl benzoate;sulfuryl dichloride (PubChem CID 162241119) has the molecular formula C13H10Cl2O4S and a molecular weight of 333.19 g/mol. Its IUPAC name is phenyl benzoate;sulfuryl dichloride.

Molecular Properties

Compound Namephenyl benzoate;sulfuryl dichloride
PubChem CID162241119
Molecular FormulaC13H10Cl2O4S
Molecular Weight333.19 g/mol
Exact Mass331.97
IUPAC Namephenyl benzoate;sulfuryl dichloride
SMILESO=C(Oc1ccccc1)c1ccccc1.O=S(=O)(Cl)Cl
InChIInChI=1S/C13H10O2.Cl2O2S/c14-13(11-7-3-1-4-8-11)15-12-9-5-2-6-10-12;1-5(2,3)4/h1-10H;
InChIKeyZWSHHXLFNMSZAC-UHFFFAOYSA-N
XLogP3.61
TPSA60.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.19
LogP ≤ 53.61
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phenol_ester', 'substructure': 'N/A'}

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Related Compounds

(Z)-but-2-enedioic acid;phenyl benzoate
CID 172830010
[4-[4-(4-benzoyloxyphenoxy)phenoxy]phenyl] benzoate
CID 14669952
bis[4-(2-oxo-2-phenylacetyl)phenyl] benzene-1,4-dicarboxylate
CID 4643274
cobalt(2+);phenyl benzoate;diacetate
CID 163661272
[4-(phenoxymethoxy)phenyl] benzoate
CID 20724331
phenyl 4-(chloromethyl)benzoate
CID 592795
3-benzoyloxybenzenesulfonic acid
CID 14014369
1-O-[2-(4-phenoxycarbonylbenzoyl)oxyethyl] 4-O-phenyl benzene-1,4-dicarboxylate
CID 154278572
(4-fluorophenyl) 4-benzoyloxybenzoate
CID 20782791
[3-(3-benzoyloxyphenoxy)carbonyloxyphenyl] benzoate
CID 22982979
chlorosulfonyl benzoate;hydrochloride
CID 87590926
ethyl benzoate;sulfuryl dichloride
CID 159512060

Frequently Asked Questions

What is the IUPAC name of phenyl benzoate;sulfuryl dichloride?
The IUPAC name of phenyl benzoate;sulfuryl dichloride (CID 162241119) is phenyl benzoate;sulfuryl dichloride.
What is the SMILES notation for phenyl benzoate;sulfuryl dichloride?
The canonical SMILES for phenyl benzoate;sulfuryl dichloride is O=C(Oc1ccccc1)c1ccccc1.O=S(=O)(Cl)Cl.
What is the InChIKey of phenyl benzoate;sulfuryl dichloride?
The InChIKey is ZWSHHXLFNMSZAC-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H10O2.Cl2O2S/c14-13(11-7-3-1-4-8-11)15-12-9-5-2-6-10-12;1-5(2,3)4/h1-10H;.
What are the key properties of phenyl benzoate;sulfuryl dichloride?
phenyl benzoate;sulfuryl dichloride has a molecular weight of 333.19 g/mol, XLogP of 3.61, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for phenyl benzoate;sulfuryl dichloride is sourced from PubChem (CID 162241119), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).