2-chloroethylphosphonic acid;tris(butylsulfanyl)phosphane

C14H33ClO3P2S3 — CID 138469903

IUPAC2-chloroethylphosphonic acid;tris(butylsulfanyl)phosphane
SMILESCCCCSP(SCCCC)SCCCC.O=P(O)(O)CCCl
InChIInChI=1S/C12H27PS3.C2H6ClO3P/c1-4-7-10-14-13(15-11-8-5-2)16-12-9-6-3;3-1-2-7(4,5)6/h4-12H2,1-3H3;1-2H2,(H2,4,5,6)
InChIKeyIWGURYMCGOBWGR-UHFFFAOYSA-N
MW443.02 g/mol
LogP7.22
Rot. Bonds14

About 2-chloroethylphosphonic acid;tris(butylsulfanyl)phosphane

2-chloroethylphosphonic acid;tris(butylsulfanyl)phosphane (PubChem CID 138469903) has the molecular formula C14H33ClO3P2S3 and a molecular weight of 443.02 g/mol. Its IUPAC name is 2-chloroethylphosphonic acid;tris(butylsulfanyl)phosphane.

Molecular Properties

Compound Name2-chloroethylphosphonic acid;tris(butylsulfanyl)phosphane
PubChem CID138469903
Molecular FormulaC14H33ClO3P2S3
Molecular Weight443.02 g/mol
Exact Mass442.08
IUPAC Name2-chloroethylphosphonic acid;tris(butylsulfanyl)phosphane
SMILESCCCCSP(SCCCC)SCCCC.O=P(O)(O)CCCl
InChIInChI=1S/C12H27PS3.C2H6ClO3P/c1-4-7-10-14-13(15-11-8-5-2)16-12-9-6-3;3-1-2-7(4,5)6/h4-12H2,1-3H3;1-2H2,(H2,4,5,6)
InChIKeyIWGURYMCGOBWGR-UHFFFAOYSA-N
XLogP7.22
TPSA57.53 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds14
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500443.02
LogP ≤ 57.22
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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'}

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Related Compounds

butylphosphonic acid;neodymium
CID 134499527
butylsulfanyl-bis(methylsulfanyl)phosphane
CID 23280626
hexylphosphonic acid;octylphosphonic acid
CID 155346901
azane;pentylphosphonic acid
CID 173073704
potassium;butylphosphonic acid;hydride
CID 174388690
2-octadecylsulfanylethylphosphonic acid
CID 71424321
bis(2-chloroethylphosphonic acid);1,1-dimethylhydrazine
CID 13294663
1-chloroicosane;phosphoric acid
CID 174813023
CID 86733794
CID 86733794
octadecylphosphonic acid;zirconium
CID 87308115
dodecylphosphonic acid;phosphoric acid
CID 88779225
potassium;hexadecylphosphonic acid;hydride
CID 175356287

Frequently Asked Questions

What is the IUPAC name of 2-chloroethylphosphonic acid;tris(butylsulfanyl)phosphane?
The IUPAC name of 2-chloroethylphosphonic acid;tris(butylsulfanyl)phosphane (CID 138469903) is 2-chloroethylphosphonic acid;tris(butylsulfanyl)phosphane.
What is the SMILES notation for 2-chloroethylphosphonic acid;tris(butylsulfanyl)phosphane?
The canonical SMILES for 2-chloroethylphosphonic acid;tris(butylsulfanyl)phosphane is CCCCSP(SCCCC)SCCCC.O=P(O)(O)CCCl.
What is the InChIKey of 2-chloroethylphosphonic acid;tris(butylsulfanyl)phosphane?
The InChIKey is IWGURYMCGOBWGR-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H27PS3.C2H6ClO3P/c1-4-7-10-14-13(15-11-8-5-2)16-12-9-6-3;3-1-2-7(4,5)6/h4-12H2,1-3H3;1-2H2,(H2,4,5,6).
What are the key properties of 2-chloroethylphosphonic acid;tris(butylsulfanyl)phosphane?
2-chloroethylphosphonic acid;tris(butylsulfanyl)phosphane has a molecular weight of 443.02 g/mol, XLogP of 7.22, 14 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloroethylphosphonic acid;tris(butylsulfanyl)phosphane is sourced from PubChem (CID 138469903), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).