1,4-bis(2-chloroethylsulfonyl)pentane

C9H18Cl2O4S2 — CID 22119404

IUPAC1,4-bis(2-chloroethylsulfonyl)pentane
SMILESCC(CCCS(=O)(=O)CCCl)S(=O)(=O)CCCl
InChIInChI=1S/C9H18Cl2O4S2/c1-9(17(14,15)8-5-11)3-2-6-16(12,13)7-4-10/h9H,2-8H2,1H3
InChIKeyXDCMGHVZSKCAOT-UHFFFAOYSA-N
MW325.28 g/mol
LogP1.46
Rot. Bonds9

About 1,4-bis(2-chloroethylsulfonyl)pentane

1,4-bis(2-chloroethylsulfonyl)pentane (PubChem CID 22119404) has the molecular formula C9H18Cl2O4S2 and a molecular weight of 325.28 g/mol. Its IUPAC name is 1,4-bis(2-chloroethylsulfonyl)pentane.

Molecular Properties

Compound Name1,4-bis(2-chloroethylsulfonyl)pentane
PubChem CID22119404
Molecular FormulaC9H18Cl2O4S2
Molecular Weight325.28 g/mol
Exact Mass324.00
IUPAC Name1,4-bis(2-chloroethylsulfonyl)pentane
SMILESCC(CCCS(=O)(=O)CCCl)S(=O)(=O)CCCl
InChIInChI=1S/C9H18Cl2O4S2/c1-9(17(14,15)8-5-11)3-2-6-16(12,13)7-4-10/h9H,2-8H2,1H3
InChIKeyXDCMGHVZSKCAOT-UHFFFAOYSA-N
XLogP1.46
TPSA68.28 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.28
LogP ≤ 51.46
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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 1,4-bis(2-chloroethylsulfonyl)pentane?
The IUPAC name of 1,4-bis(2-chloroethylsulfonyl)pentane (CID 22119404) is 1,4-bis(2-chloroethylsulfonyl)pentane.
What is the SMILES notation for 1,4-bis(2-chloroethylsulfonyl)pentane?
The canonical SMILES for 1,4-bis(2-chloroethylsulfonyl)pentane is CC(CCCS(=O)(=O)CCCl)S(=O)(=O)CCCl.
What is the InChIKey of 1,4-bis(2-chloroethylsulfonyl)pentane?
The InChIKey is XDCMGHVZSKCAOT-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H18Cl2O4S2/c1-9(17(14,15)8-5-11)3-2-6-16(12,13)7-4-10/h9H,2-8H2,1H3.
What are the key properties of 1,4-bis(2-chloroethylsulfonyl)pentane?
1,4-bis(2-chloroethylsulfonyl)pentane has a molecular weight of 325.28 g/mol, XLogP of 1.46, 9 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1,4-bis(2-chloroethylsulfonyl)pentane is sourced from PubChem (CID 22119404), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).