sodium;3-[[2-[bis(2-chloroethyl)amino]-2-oxo-1,3,2λ5-oxazaphosphinan-4-yl]sulfanyl]propane-1-sulfonic acid;hydride

C10H22Cl2N2NaO5PS2 — CID 173389303

IUPACsodium;3-[[2-[bis(2-chloroethyl)amino]-2-oxo-1,3,2λ5-oxazaphosphinan-4-yl]sulfanyl]propane-1-sulfonic acid;hydride
SMILESO=P1(N(CCCl)CCCl)NC(SCCCS(=O)(=O)O)CCO1.[H-].[Na+]
InChIInChI=1S/C10H21Cl2N2O5PS2.Na.H/c11-3-5-14(6-4-12)20(15)13-10(2-7-19-20)21-8-1-9-22(16,17)18;;/h10H,1-9H2,(H,13,15)(H,16,17,18);;/q;+1;-1
InChIKeyQYSNUPOEJPQYAM-UHFFFAOYSA-N
MW439.30 g/mol
LogP-0.66
Rot. Bonds10

About sodium;3-[[2-[bis(2-chloroethyl)amino]-2-oxo-1,3,2λ5-oxazaphosphinan-4-yl]sulfanyl]propane-1-sulfonic acid;hydride

sodium;3-[[2-[bis(2-chloroethyl)amino]-2-oxo-1,3,2λ5-oxazaphosphinan-4-yl]sulfanyl]propane-1-sulfonic acid;hydride (PubChem CID 173389303) has the molecular formula C10H22Cl2N2NaO5PS2 and a molecular weight of 439.30 g/mol. Its IUPAC name is sodium;3-[[2-[bis(2-chloroethyl)amino]-2-oxo-1,3,2λ5-oxazaphosphinan-4-yl]sulfanyl]propane-1-sulfonic acid;hydride.

Molecular Properties

Compound Namesodium;3-[[2-[bis(2-chloroethyl)amino]-2-oxo-1,3,2λ5-oxazaphosphinan-4-yl]sulfanyl]propane-1-sulfonic acid;hydride
PubChem CID173389303
Molecular FormulaC10H22Cl2N2NaO5PS2
Molecular Weight439.30 g/mol
Exact Mass438.00
IUPAC Namesodium;3-[[2-[bis(2-chloroethyl)amino]-2-oxo-1,3,2λ5-oxazaphosphinan-4-yl]sulfanyl]propane-1-sulfonic acid;hydride
SMILESO=P1(N(CCCl)CCCl)NC(SCCCS(=O)(=O)O)CCO1.[H-].[Na+]
InChIInChI=1S/C10H21Cl2N2O5PS2.Na.H/c11-3-5-14(6-4-12)20(15)13-10(2-7-19-20)21-8-1-9-22(16,17)18;;/h10H,1-9H2,(H,13,15)(H,16,17,18);;/q;+1;-1
InChIKeyQYSNUPOEJPQYAM-UHFFFAOYSA-N
XLogP-0.66
TPSA95.94 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500439.30
LogP ≤ 5-0.66
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'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;3-[[2-[bis(2-chloroethyl)amino]-2-oxo-1,3,2λ5-oxazaphosphinan-4-yl]sulfanyl]propane-1-sulfonic acid;hydride?
The IUPAC name of sodium;3-[[2-[bis(2-chloroethyl)amino]-2-oxo-1,3,2λ5-oxazaphosphinan-4-yl]sulfanyl]propane-1-sulfonic acid;hydride (CID 173389303) is sodium;3-[[2-[bis(2-chloroethyl)amino]-2-oxo-1,3,2λ5-oxazaphosphinan-4-yl]sulfanyl]propane-1-sulfonic acid;hydride.
What is the SMILES notation for sodium;3-[[2-[bis(2-chloroethyl)amino]-2-oxo-1,3,2λ5-oxazaphosphinan-4-yl]sulfanyl]propane-1-sulfonic acid;hydride?
The canonical SMILES for sodium;3-[[2-[bis(2-chloroethyl)amino]-2-oxo-1,3,2λ5-oxazaphosphinan-4-yl]sulfanyl]propane-1-sulfonic acid;hydride is O=P1(N(CCCl)CCCl)NC(SCCCS(=O)(=O)O)CCO1.[H-].[Na+].
What is the InChIKey of sodium;3-[[2-[bis(2-chloroethyl)amino]-2-oxo-1,3,2λ5-oxazaphosphinan-4-yl]sulfanyl]propane-1-sulfonic acid;hydride?
The InChIKey is QYSNUPOEJPQYAM-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H21Cl2N2O5PS2.Na.H/c11-3-5-14(6-4-12)20(15)13-10(2-7-19-20)21-8-1-9-22(16,17)18;;/h10H,1-9H2,(H,13,15)(H,16,17,18);;/q;+1;-1.
What are the key properties of sodium;3-[[2-[bis(2-chloroethyl)amino]-2-oxo-1,3,2λ5-oxazaphosphinan-4-yl]sulfanyl]propane-1-sulfonic acid;hydride?
sodium;3-[[2-[bis(2-chloroethyl)amino]-2-oxo-1,3,2λ5-oxazaphosphinan-4-yl]sulfanyl]propane-1-sulfonic acid;hydride has a molecular weight of 439.30 g/mol, XLogP of -0.66, 10 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for sodium;3-[[2-[bis(2-chloroethyl)amino]-2-oxo-1,3,2λ5-oxazaphosphinan-4-yl]sulfanyl]propane-1-sulfonic acid;hydride is sourced from PubChem (CID 173389303), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).