2,2-bis(2-chloroethylsulfonylmethyl)-1,3-dioxolane

C9H16Cl2O6S2 — CID 139601553

IUPAC2,2-bis(2-chloroethylsulfonylmethyl)-1,3-dioxolane
SMILESO=S(=O)(CCCl)CC1(CS(=O)(=O)CCCl)OCCO1
InChIInChI=1S/C9H16Cl2O6S2/c10-1-5-18(12,13)7-9(16-3-4-17-9)8-19(14,15)6-2-11/h1-8H2
InChIKeyBUWOKKDGNYNCHL-UHFFFAOYSA-N
MW355.26 g/mol
LogP0.04
Rot. Bonds8

About 2,2-bis(2-chloroethylsulfonylmethyl)-1,3-dioxolane

2,2-bis(2-chloroethylsulfonylmethyl)-1,3-dioxolane (PubChem CID 139601553) has the molecular formula C9H16Cl2O6S2 and a molecular weight of 355.26 g/mol. Its IUPAC name is 2,2-bis(2-chloroethylsulfonylmethyl)-1,3-dioxolane.

Molecular Properties

Compound Name2,2-bis(2-chloroethylsulfonylmethyl)-1,3-dioxolane
PubChem CID139601553
Molecular FormulaC9H16Cl2O6S2
Molecular Weight355.26 g/mol
Exact Mass353.98
IUPAC Name2,2-bis(2-chloroethylsulfonylmethyl)-1,3-dioxolane
SMILESO=S(=O)(CCCl)CC1(CS(=O)(=O)CCCl)OCCO1
InChIInChI=1S/C9H16Cl2O6S2/c10-1-5-18(12,13)7-9(16-3-4-17-9)8-19(14,15)6-2-11/h1-8H2
InChIKeyBUWOKKDGNYNCHL-UHFFFAOYSA-N
XLogP0.04
TPSA86.74 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.26
LogP ≤ 50.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2,2-bis(2-chloroethylsulfonylmethyl)-1,3-dioxolane?
The IUPAC name of 2,2-bis(2-chloroethylsulfonylmethyl)-1,3-dioxolane (CID 139601553) is 2,2-bis(2-chloroethylsulfonylmethyl)-1,3-dioxolane.
What is the SMILES notation for 2,2-bis(2-chloroethylsulfonylmethyl)-1,3-dioxolane?
The canonical SMILES for 2,2-bis(2-chloroethylsulfonylmethyl)-1,3-dioxolane is O=S(=O)(CCCl)CC1(CS(=O)(=O)CCCl)OCCO1.
What is the InChIKey of 2,2-bis(2-chloroethylsulfonylmethyl)-1,3-dioxolane?
The InChIKey is BUWOKKDGNYNCHL-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H16Cl2O6S2/c10-1-5-18(12,13)7-9(16-3-4-17-9)8-19(14,15)6-2-11/h1-8H2.
What are the key properties of 2,2-bis(2-chloroethylsulfonylmethyl)-1,3-dioxolane?
2,2-bis(2-chloroethylsulfonylmethyl)-1,3-dioxolane has a molecular weight of 355.26 g/mol, XLogP of 0.04, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2-bis(2-chloroethylsulfonylmethyl)-1,3-dioxolane is sourced from PubChem (CID 139601553), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).