sodium 2-[[(2R,4R)-2-[bis(2-chloroethyl)amino]-2-oxo-1,3,2λ5-oxazaphosphinan-4-yl]sulfanyl]ethanesulfonate

C9H18Cl2N2NaO5PS2 — CID 71749874

IUPACsodium 2-[[(2R,4R)-2-[bis(2-chloroethyl)amino]-2-oxo-1,3,2λ5-oxazaphosphinan-4-yl]sulfanyl]ethanesulfonate
SMILESO=[P@]1(N(CCCl)CCCl)N[C@H](SCCS(=O)(=O)[O-])CCO1.[Na+]
InChIInChI=1S/C9H19Cl2N2O5PS2.Na/c10-2-4-13(5-3-11)19(14)12-9(1-6-18-19)20-7-8-21(15,16)17;/h9H,1-8H2,(H,12,14)(H,15,16,17);/q;+1/p-1/t9-,19-;/m1./s1
InChIKeyLHXWPBHSZFEANP-KCPSBDNSSA-M
MW423.26 g/mol
LogP-1.51
Rot. Bonds9

About sodium 2-[[(2R,4R)-2-[bis(2-chloroethyl)amino]-2-oxo-1,3,2λ5-oxazaphosphinan-4-yl]sulfanyl]ethanesulfonate

sodium 2-[[(2R,4R)-2-[bis(2-chloroethyl)amino]-2-oxo-1,3,2λ5-oxazaphosphinan-4-yl]sulfanyl]ethanesulfonate (PubChem CID 71749874) has the molecular formula C9H18Cl2N2NaO5PS2 and a molecular weight of 423.26 g/mol. Its IUPAC name is sodium 2-[[(2R,4R)-2-[bis(2-chloroethyl)amino]-2-oxo-1,3,2λ5-oxazaphosphinan-4-yl]sulfanyl]ethanesulfonate.

Molecular Properties

Compound Namesodium 2-[[(2R,4R)-2-[bis(2-chloroethyl)amino]-2-oxo-1,3,2λ5-oxazaphosphinan-4-yl]sulfanyl]ethanesulfonate
PubChem CID71749874
Molecular FormulaC9H18Cl2N2NaO5PS2
Molecular Weight423.26 g/mol
Exact Mass421.97
IUPAC Namesodium 2-[[(2R,4R)-2-[bis(2-chloroethyl)amino]-2-oxo-1,3,2λ5-oxazaphosphinan-4-yl]sulfanyl]ethanesulfonate
SMILESO=[P@]1(N(CCCl)CCCl)N[C@H](SCCS(=O)(=O)[O-])CCO1.[Na+]
InChIInChI=1S/C9H19Cl2N2O5PS2.Na/c10-2-4-13(5-3-11)19(14)12-9(1-6-18-19)20-7-8-21(15,16)17;/h9H,1-8H2,(H,12,14)(H,15,16,17);/q;+1/p-1/t9-,19-;/m1./s1
InChIKeyLHXWPBHSZFEANP-KCPSBDNSSA-M
XLogP-1.51
TPSA98.77 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500423.26
LogP ≤ 5-1.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of sodium 2-[[(2R,4R)-2-[bis(2-chloroethyl)amino]-2-oxo-1,3,2λ5-oxazaphosphinan-4-yl]sulfanyl]ethanesulfonate?
The IUPAC name of sodium 2-[[(2R,4R)-2-[bis(2-chloroethyl)amino]-2-oxo-1,3,2λ5-oxazaphosphinan-4-yl]sulfanyl]ethanesulfonate (CID 71749874) is sodium 2-[[(2R,4R)-2-[bis(2-chloroethyl)amino]-2-oxo-1,3,2λ5-oxazaphosphinan-4-yl]sulfanyl]ethanesulfonate.
What is the SMILES notation for sodium 2-[[(2R,4R)-2-[bis(2-chloroethyl)amino]-2-oxo-1,3,2λ5-oxazaphosphinan-4-yl]sulfanyl]ethanesulfonate?
The canonical SMILES for sodium 2-[[(2R,4R)-2-[bis(2-chloroethyl)amino]-2-oxo-1,3,2λ5-oxazaphosphinan-4-yl]sulfanyl]ethanesulfonate is O=[P@]1(N(CCCl)CCCl)N[C@H](SCCS(=O)(=O)[O-])CCO1.[Na+].
What is the InChIKey of sodium 2-[[(2R,4R)-2-[bis(2-chloroethyl)amino]-2-oxo-1,3,2λ5-oxazaphosphinan-4-yl]sulfanyl]ethanesulfonate?
The InChIKey is LHXWPBHSZFEANP-KCPSBDNSSA-M. The full InChI is InChI=1S/C9H19Cl2N2O5PS2.Na/c10-2-4-13(5-3-11)19(14)12-9(1-6-18-19)20-7-8-21(15,16)17;/h9H,1-8H2,(H,12,14)(H,15,16,17);/q;+1/p-1/t9-,19-;/m1./s1.
What are the key properties of sodium 2-[[(2R,4R)-2-[bis(2-chloroethyl)amino]-2-oxo-1,3,2λ5-oxazaphosphinan-4-yl]sulfanyl]ethanesulfonate?
sodium 2-[[(2R,4R)-2-[bis(2-chloroethyl)amino]-2-oxo-1,3,2λ5-oxazaphosphinan-4-yl]sulfanyl]ethanesulfonate has a molecular weight of 423.26 g/mol, XLogP of -1.51, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for sodium 2-[[(2R,4R)-2-[bis(2-chloroethyl)amino]-2-oxo-1,3,2λ5-oxazaphosphinan-4-yl]sulfanyl]ethanesulfonate is sourced from PubChem (CID 71749874), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).