(2-phenyl-1,3-dithiolan-2-yl) 4-chlorobenzenesulfonate

C15H13ClO3S3 — CID 139641962

IUPAC(2-phenyl-1,3-dithiolan-2-yl) 4-chlorobenzenesulfonate
SMILESO=S(=O)(OC1(c2ccccc2)SCCS1)c1ccc(Cl)cc1
InChIInChI=1S/C15H13ClO3S3/c16-13-6-8-14(9-7-13)22(17,18)19-15(20-10-11-21-15)12-4-2-1-3-5-12/h1-9H,10-11H2
InChIKeyQMDSQBZEOSWKKA-UHFFFAOYSA-N
MW372.92 g/mol
LogP4.34
Rot. Bonds4

About (2-phenyl-1,3-dithiolan-2-yl) 4-chlorobenzenesulfonate

(2-phenyl-1,3-dithiolan-2-yl) 4-chlorobenzenesulfonate (PubChem CID 139641962) has the molecular formula C15H13ClO3S3 and a molecular weight of 372.92 g/mol. Its IUPAC name is (2-phenyl-1,3-dithiolan-2-yl) 4-chlorobenzenesulfonate.

Molecular Properties

Compound Name(2-phenyl-1,3-dithiolan-2-yl) 4-chlorobenzenesulfonate
PubChem CID139641962
Molecular FormulaC15H13ClO3S3
Molecular Weight372.92 g/mol
Exact Mass371.97
IUPAC Name(2-phenyl-1,3-dithiolan-2-yl) 4-chlorobenzenesulfonate
SMILESO=S(=O)(OC1(c2ccccc2)SCCS1)c1ccc(Cl)cc1
InChIInChI=1S/C15H13ClO3S3/c16-13-6-8-14(9-7-13)22(17,18)19-15(20-10-11-21-15)12-4-2-1-3-5-12/h1-9H,10-11H2
InChIKeyQMDSQBZEOSWKKA-UHFFFAOYSA-N
XLogP4.34
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500372.92
LogP ≤ 54.34
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 (2-phenyl-1,3-dithiolan-2-yl) 4-chlorobenzenesulfonate?
The IUPAC name of (2-phenyl-1,3-dithiolan-2-yl) 4-chlorobenzenesulfonate (CID 139641962) is (2-phenyl-1,3-dithiolan-2-yl) 4-chlorobenzenesulfonate.
What is the SMILES notation for (2-phenyl-1,3-dithiolan-2-yl) 4-chlorobenzenesulfonate?
The canonical SMILES for (2-phenyl-1,3-dithiolan-2-yl) 4-chlorobenzenesulfonate is O=S(=O)(OC1(c2ccccc2)SCCS1)c1ccc(Cl)cc1.
What is the InChIKey of (2-phenyl-1,3-dithiolan-2-yl) 4-chlorobenzenesulfonate?
The InChIKey is QMDSQBZEOSWKKA-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H13ClO3S3/c16-13-6-8-14(9-7-13)22(17,18)19-15(20-10-11-21-15)12-4-2-1-3-5-12/h1-9H,10-11H2.
What are the key properties of (2-phenyl-1,3-dithiolan-2-yl) 4-chlorobenzenesulfonate?
(2-phenyl-1,3-dithiolan-2-yl) 4-chlorobenzenesulfonate has a molecular weight of 372.92 g/mol, XLogP of 4.34, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2-phenyl-1,3-dithiolan-2-yl) 4-chlorobenzenesulfonate is sourced from PubChem (CID 139641962), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).