2-[bis[bis(2-chloroethyl)amino]phosphoryloxy]ethanesulfinate

C10H20Cl4N2O4PS- — CID 58935369

IUPAC2-[bis[bis(2-chloroethyl)amino]phosphoryloxy]ethanesulfinate
SMILESO=S([O-])CCOP(=O)(N(CCCl)CCCl)N(CCCl)CCCl
InChIInChI=1S/C10H21Cl4N2O4PS/c11-1-5-15(6-2-12)21(17,20-9-10-22(18)19)16(7-3-13)8-4-14/h1-10H2,(H,18,19)/p-1
InChIKeyNPIMRBBFRMZJIK-UHFFFAOYSA-M
MW437.13 g/mol
LogP2.55
Rot. Bonds14

About 2-[bis[bis(2-chloroethyl)amino]phosphoryloxy]ethanesulfinate

2-[bis[bis(2-chloroethyl)amino]phosphoryloxy]ethanesulfinate (PubChem CID 58935369) has the molecular formula C10H20Cl4N2O4PS- and a molecular weight of 437.13 g/mol. Its IUPAC name is 2-[bis[bis(2-chloroethyl)amino]phosphoryloxy]ethanesulfinate.

Molecular Properties

Compound Name2-[bis[bis(2-chloroethyl)amino]phosphoryloxy]ethanesulfinate
PubChem CID58935369
Molecular FormulaC10H20Cl4N2O4PS-
Molecular Weight437.13 g/mol
Exact Mass434.96
IUPAC Name2-[bis[bis(2-chloroethyl)amino]phosphoryloxy]ethanesulfinate
SMILESO=S([O-])CCOP(=O)(N(CCCl)CCCl)N(CCCl)CCCl
InChIInChI=1S/C10H21Cl4N2O4PS/c11-1-5-15(6-2-12)21(17,20-9-10-22(18)19)16(7-3-13)8-4-14/h1-10H2,(H,18,19)/p-1
InChIKeyNPIMRBBFRMZJIK-UHFFFAOYSA-M
XLogP2.55
TPSA72.91 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds14
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500437.13
LogP ≤ 52.55
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 2-[bis[bis(2-chloroethyl)amino]phosphoryloxy]ethanesulfinate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-[bis[bis(2-chloroethyl)amino]phosphoryloxy]ethanesulfinate?
The IUPAC name of 2-[bis[bis(2-chloroethyl)amino]phosphoryloxy]ethanesulfinate (CID 58935369) is 2-[bis[bis(2-chloroethyl)amino]phosphoryloxy]ethanesulfinate.
What is the SMILES notation for 2-[bis[bis(2-chloroethyl)amino]phosphoryloxy]ethanesulfinate?
The canonical SMILES for 2-[bis[bis(2-chloroethyl)amino]phosphoryloxy]ethanesulfinate is O=S([O-])CCOP(=O)(N(CCCl)CCCl)N(CCCl)CCCl.
What is the InChIKey of 2-[bis[bis(2-chloroethyl)amino]phosphoryloxy]ethanesulfinate?
The InChIKey is NPIMRBBFRMZJIK-UHFFFAOYSA-M. The full InChI is InChI=1S/C10H21Cl4N2O4PS/c11-1-5-15(6-2-12)21(17,20-9-10-22(18)19)16(7-3-13)8-4-14/h1-10H2,(H,18,19)/p-1.
What are the key properties of 2-[bis[bis(2-chloroethyl)amino]phosphoryloxy]ethanesulfinate?
2-[bis[bis(2-chloroethyl)amino]phosphoryloxy]ethanesulfinate has a molecular weight of 437.13 g/mol, XLogP of 2.55, 14 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[bis[bis(2-chloroethyl)amino]phosphoryloxy]ethanesulfinate is sourced from PubChem (CID 58935369), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).