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

C15H13ClO3S3 — CID 5011862

IUPAC[4-(1,3-dithiolan-2-yl)phenyl] 4-chlorobenzenesulfonate
SMILESO=S(=O)(Oc1ccc(C2SCCS2)cc1)c1ccc(Cl)cc1
InChIInChI=1S/C15H13ClO3S3/c16-12-3-7-14(8-4-12)22(17,18)19-13-5-1-11(2-6-13)15-20-9-10-21-15/h1-8,15H,9-10H2
InChIKeyNNQKSXJESKGDRE-UHFFFAOYSA-N
MW372.92 g/mol
LogP4.59
Rot. Bonds4

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

[4-(1,3-dithiolan-2-yl)phenyl] 4-chlorobenzenesulfonate (PubChem CID 5011862) has the molecular formula C15H13ClO3S3 and a molecular weight of 372.92 g/mol. Its IUPAC name is [4-(1,3-dithiolan-2-yl)phenyl] 4-chlorobenzenesulfonate.

Molecular Properties

Compound Name[4-(1,3-dithiolan-2-yl)phenyl] 4-chlorobenzenesulfonate
PubChem CID5011862
Molecular FormulaC15H13ClO3S3
Molecular Weight372.92 g/mol
Exact Mass371.97
IUPAC Name[4-(1,3-dithiolan-2-yl)phenyl] 4-chlorobenzenesulfonate
SMILESO=S(=O)(Oc1ccc(C2SCCS2)cc1)c1ccc(Cl)cc1
InChIInChI=1S/C15H13ClO3S3/c16-12-3-7-14(8-4-12)22(17,18)19-13-5-1-11(2-6-13)15-20-9-10-21-15/h1-8,15H,9-10H2
InChIKeyNNQKSXJESKGDRE-UHFFFAOYSA-N
XLogP4.59
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 ≤ 54.59
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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Related Compounds

[4-(1,3-dithiolan-2-yl)phenyl] methanesulfonate
CID 3607285
[4-(1,3-dithiolan-2-yl)phenyl] 5-bromo-2-fluorobenzenesulfonate
CID 60609560
5,6,7,8-tetrahydronaphthalen-2-yl 4-chlorobenzenesulfonate
CID 110504269
2-(4-chlorophenyl)-1,3-dithian-5-amine
CID 86118123
(4-chlorophenyl) 3,4-diaminobenzenesulfonate
CID 23347917
(4-benzoylphenyl) 4-chlorobenzenesulfonate
CID 7314216
(4-chlorophenyl) 4-(bromomethyl)-3-chlorobenzenesulfonate
CID 135283922
(4-phenylmethoxyphenyl) 4-chlorobenzenesulfonate
CID 2799692
bis(4-chlorophenyl) sulfate
CID 57162501
[4-[(Z)-3-(1,3-benzodioxol-5-yl)prop-2-enoyl]phenyl] 4-chlorobenzenesulfonate
CID 92948753
[4-(3,3,6,6-tetramethyl-1,8-dioxo-10-propyl-4,5,7,9-tetrahydro-2H-acridin-9-yl)phenyl] 4-chlorobenzenesulfonate
CID 126079586
1-[4-(4-chlorophenyl)sulfonyloxyphenyl]-N-phenylmethanimine oxide
CID 124926421

Frequently Asked Questions

What is the IUPAC name of [4-(1,3-dithiolan-2-yl)phenyl] 4-chlorobenzenesulfonate?
The IUPAC name of [4-(1,3-dithiolan-2-yl)phenyl] 4-chlorobenzenesulfonate (CID 5011862) is [4-(1,3-dithiolan-2-yl)phenyl] 4-chlorobenzenesulfonate.
What is the SMILES notation for [4-(1,3-dithiolan-2-yl)phenyl] 4-chlorobenzenesulfonate?
The canonical SMILES for [4-(1,3-dithiolan-2-yl)phenyl] 4-chlorobenzenesulfonate is O=S(=O)(Oc1ccc(C2SCCS2)cc1)c1ccc(Cl)cc1.
What is the InChIKey of [4-(1,3-dithiolan-2-yl)phenyl] 4-chlorobenzenesulfonate?
The InChIKey is NNQKSXJESKGDRE-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H13ClO3S3/c16-12-3-7-14(8-4-12)22(17,18)19-13-5-1-11(2-6-13)15-20-9-10-21-15/h1-8,15H,9-10H2.
What are the key properties of [4-(1,3-dithiolan-2-yl)phenyl] 4-chlorobenzenesulfonate?
[4-(1,3-dithiolan-2-yl)phenyl] 4-chlorobenzenesulfonate has a molecular weight of 372.92 g/mol, XLogP of 4.59, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(1,3-dithiolan-2-yl)phenyl] 4-chlorobenzenesulfonate is sourced from PubChem (CID 5011862), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).