(3-carboxy-3,3-dichloro-2-phenylpropylidene)-phenylsulfanium

C16H13Cl2O2S+ — CID 134874337

IUPAC(3-carboxy-3,3-dichloro-2-phenylpropylidene)-phenylsulfanium
SMILESO=C(O)C(Cl)(Cl)C(/C=[S+]/c1ccccc1)c1ccccc1
InChIInChI=1S/C16H12Cl2O2S/c17-16(18,15(19)20)14(12-7-3-1-4-8-12)11-21-13-9-5-2-6-10-13/h1-11,14H/p+1
InChIKeyHJDRYILBQFNLCL-UHFFFAOYSA-O
MW340.25 g/mol
LogP3.97
Rot. Bonds5

About (3-carboxy-3,3-dichloro-2-phenylpropylidene)-phenylsulfanium

(3-carboxy-3,3-dichloro-2-phenylpropylidene)-phenylsulfanium (PubChem CID 134874337) has the molecular formula C16H13Cl2O2S+ and a molecular weight of 340.25 g/mol. Its IUPAC name is (3-carboxy-3,3-dichloro-2-phenylpropylidene)-phenylsulfanium.

Molecular Properties

Compound Name(3-carboxy-3,3-dichloro-2-phenylpropylidene)-phenylsulfanium
PubChem CID134874337
Molecular FormulaC16H13Cl2O2S+
Molecular Weight340.25 g/mol
Exact Mass339.00
IUPAC Name(3-carboxy-3,3-dichloro-2-phenylpropylidene)-phenylsulfanium
SMILESO=C(O)C(Cl)(Cl)C(/C=[S+]/c1ccccc1)c1ccccc1
InChIInChI=1S/C16H12Cl2O2S/c17-16(18,15(19)20)14(12-7-3-1-4-8-12)11-21-13-9-5-2-6-10-13/h1-11,14H/p+1
InChIKeyHJDRYILBQFNLCL-UHFFFAOYSA-O
XLogP3.97
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.25
LogP ≤ 53.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thio_aldehyd_A(3)', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'charged_oxygen_or_sulfur_atoms', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (3-carboxy-3,3-dichloro-2-phenylpropylidene)-phenylsulfanium?
The IUPAC name of (3-carboxy-3,3-dichloro-2-phenylpropylidene)-phenylsulfanium (CID 134874337) is (3-carboxy-3,3-dichloro-2-phenylpropylidene)-phenylsulfanium.
What is the SMILES notation for (3-carboxy-3,3-dichloro-2-phenylpropylidene)-phenylsulfanium?
The canonical SMILES for (3-carboxy-3,3-dichloro-2-phenylpropylidene)-phenylsulfanium is O=C(O)C(Cl)(Cl)C(/C=[S+]/c1ccccc1)c1ccccc1.
What is the InChIKey of (3-carboxy-3,3-dichloro-2-phenylpropylidene)-phenylsulfanium?
The InChIKey is HJDRYILBQFNLCL-UHFFFAOYSA-O. The full InChI is InChI=1S/C16H12Cl2O2S/c17-16(18,15(19)20)14(12-7-3-1-4-8-12)11-21-13-9-5-2-6-10-13/h1-11,14H/p+1.
What are the key properties of (3-carboxy-3,3-dichloro-2-phenylpropylidene)-phenylsulfanium?
(3-carboxy-3,3-dichloro-2-phenylpropylidene)-phenylsulfanium has a molecular weight of 340.25 g/mol, XLogP of 3.97, 5 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (3-carboxy-3,3-dichloro-2-phenylpropylidene)-phenylsulfanium is sourced from PubChem (CID 134874337), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).