[1-[1-(benzenesulfonyl)-2-chloroethyl]sulfanyl-2-chloroethyl]sulfonylbenzene

C16H16Cl2O4S3 — CID 54271033

IUPAC[1-[1-(benzenesulfonyl)-2-chloroethyl]sulfanyl-2-chloroethyl]sulfonylbenzene
SMILESO=S(=O)(c1ccccc1)C(CCl)SC(CCl)S(=O)(=O)c1ccccc1
InChIInChI=1S/C16H16Cl2O4S3/c17-11-15(24(19,20)13-7-3-1-4-8-13)23-16(12-18)25(21,22)14-9-5-2-6-10-14/h1-10,15-16H,11-12H2
InChIKeyRKDFVVULDZJBNX-UHFFFAOYSA-N
MW439.41 g/mol
LogP3.80
Rot. Bonds8

About [1-[1-(benzenesulfonyl)-2-chloroethyl]sulfanyl-2-chloroethyl]sulfonylbenzene

[1-[1-(benzenesulfonyl)-2-chloroethyl]sulfanyl-2-chloroethyl]sulfonylbenzene (PubChem CID 54271033) has the molecular formula C16H16Cl2O4S3 and a molecular weight of 439.41 g/mol. Its IUPAC name is [1-[1-(benzenesulfonyl)-2-chloroethyl]sulfanyl-2-chloroethyl]sulfonylbenzene.

Molecular Properties

Compound Name[1-[1-(benzenesulfonyl)-2-chloroethyl]sulfanyl-2-chloroethyl]sulfonylbenzene
PubChem CID54271033
Molecular FormulaC16H16Cl2O4S3
Molecular Weight439.41 g/mol
Exact Mass437.96
IUPAC Name[1-[1-(benzenesulfonyl)-2-chloroethyl]sulfanyl-2-chloroethyl]sulfonylbenzene
SMILESO=S(=O)(c1ccccc1)C(CCl)SC(CCl)S(=O)(=O)c1ccccc1
InChIInChI=1S/C16H16Cl2O4S3/c17-11-15(24(19,20)13-7-3-1-4-8-13)23-16(12-18)25(21,22)14-9-5-2-6-10-14/h1-10,15-16H,11-12H2
InChIKeyRKDFVVULDZJBNX-UHFFFAOYSA-N
XLogP3.80
TPSA68.28 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500439.41
LogP ≤ 53.80
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

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CID 10680987
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CID 88988664
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CID 158874761
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CID 11035244
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CID 13411540
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CID 18790965
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CID 117037374
[chloro(methylsulfinyl)methyl]sulfonylbenzene
CID 89140865
1-bromoethylsulfonylbenzene
CID 13411545
benzenesulfonyl(phenyl)methanol
CID 174895803
benzene;benzenesulfonyl chloride
CID 87647314
2,2,6,6-tetramethylheptan-4-ylsulfonylbenzene
CID 102144824

Frequently Asked Questions

What is the IUPAC name of [1-[1-(benzenesulfonyl)-2-chloroethyl]sulfanyl-2-chloroethyl]sulfonylbenzene?
The IUPAC name of [1-[1-(benzenesulfonyl)-2-chloroethyl]sulfanyl-2-chloroethyl]sulfonylbenzene (CID 54271033) is [1-[1-(benzenesulfonyl)-2-chloroethyl]sulfanyl-2-chloroethyl]sulfonylbenzene.
What is the SMILES notation for [1-[1-(benzenesulfonyl)-2-chloroethyl]sulfanyl-2-chloroethyl]sulfonylbenzene?
The canonical SMILES for [1-[1-(benzenesulfonyl)-2-chloroethyl]sulfanyl-2-chloroethyl]sulfonylbenzene is O=S(=O)(c1ccccc1)C(CCl)SC(CCl)S(=O)(=O)c1ccccc1.
What is the InChIKey of [1-[1-(benzenesulfonyl)-2-chloroethyl]sulfanyl-2-chloroethyl]sulfonylbenzene?
The InChIKey is RKDFVVULDZJBNX-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16Cl2O4S3/c17-11-15(24(19,20)13-7-3-1-4-8-13)23-16(12-18)25(21,22)14-9-5-2-6-10-14/h1-10,15-16H,11-12H2.
What are the key properties of [1-[1-(benzenesulfonyl)-2-chloroethyl]sulfanyl-2-chloroethyl]sulfonylbenzene?
[1-[1-(benzenesulfonyl)-2-chloroethyl]sulfanyl-2-chloroethyl]sulfonylbenzene has a molecular weight of 439.41 g/mol, XLogP of 3.80, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [1-[1-(benzenesulfonyl)-2-chloroethyl]sulfanyl-2-chloroethyl]sulfonylbenzene is sourced from PubChem (CID 54271033), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).