4-chlorobenzenethiol;3-ethyloctan-3-ylphosphonic acid;methane

C17H32ClO3PS — CID 160953319

IUPAC4-chlorobenzenethiol;3-ethyloctan-3-ylphosphonic acid;methane
SMILESC.CCCCCC(CC)(CC)P(=O)(O)O.Sc1ccc(Cl)cc1
InChIInChI=1S/C10H23O3P.C6H5ClS.CH4/c1-4-7-8-9-10(5-2,6-3)14(11,12)13;7-5-1-3-6(8)4-2-5;/h4-9H2,1-3H3,(H2,11,12,13);1-4,8H;1H4
InChIKeyWITGHOXBTRXVOI-UHFFFAOYSA-N
MW382.93 g/mol
LogP6.57
Rot. Bonds7

About 4-chlorobenzenethiol;3-ethyloctan-3-ylphosphonic acid;methane

4-chlorobenzenethiol;3-ethyloctan-3-ylphosphonic acid;methane (PubChem CID 160953319) has the molecular formula C17H32ClO3PS and a molecular weight of 382.93 g/mol. Its IUPAC name is 4-chlorobenzenethiol;3-ethyloctan-3-ylphosphonic acid;methane.

Molecular Properties

Compound Name4-chlorobenzenethiol;3-ethyloctan-3-ylphosphonic acid;methane
PubChem CID160953319
Molecular FormulaC17H32ClO3PS
Molecular Weight382.93 g/mol
Exact Mass382.15
IUPAC Name4-chlorobenzenethiol;3-ethyloctan-3-ylphosphonic acid;methane
SMILESC.CCCCCC(CC)(CC)P(=O)(O)O.Sc1ccc(Cl)cc1
InChIInChI=1S/C10H23O3P.C6H5ClS.CH4/c1-4-7-8-9-10(5-2,6-3)14(11,12)13;7-5-1-3-6(8)4-2-5;/h4-9H2,1-3H3,(H2,11,12,13);1-4,8H;1H4
InChIKeyWITGHOXBTRXVOI-UHFFFAOYSA-N
XLogP6.57
TPSA57.53 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500382.93
LogP ≤ 56.57
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Related Compounds

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4-chlorobenzenethiol;trihydrofluoride
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Frequently Asked Questions

What is the IUPAC name of 4-chlorobenzenethiol;3-ethyloctan-3-ylphosphonic acid;methane?
The IUPAC name of 4-chlorobenzenethiol;3-ethyloctan-3-ylphosphonic acid;methane (CID 160953319) is 4-chlorobenzenethiol;3-ethyloctan-3-ylphosphonic acid;methane.
What is the SMILES notation for 4-chlorobenzenethiol;3-ethyloctan-3-ylphosphonic acid;methane?
The canonical SMILES for 4-chlorobenzenethiol;3-ethyloctan-3-ylphosphonic acid;methane is C.CCCCCC(CC)(CC)P(=O)(O)O.Sc1ccc(Cl)cc1.
What is the InChIKey of 4-chlorobenzenethiol;3-ethyloctan-3-ylphosphonic acid;methane?
The InChIKey is WITGHOXBTRXVOI-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H23O3P.C6H5ClS.CH4/c1-4-7-8-9-10(5-2,6-3)14(11,12)13;7-5-1-3-6(8)4-2-5;/h4-9H2,1-3H3,(H2,11,12,13);1-4,8H;1H4.
What are the key properties of 4-chlorobenzenethiol;3-ethyloctan-3-ylphosphonic acid;methane?
4-chlorobenzenethiol;3-ethyloctan-3-ylphosphonic acid;methane has a molecular weight of 382.93 g/mol, XLogP of 6.57, 7 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chlorobenzenethiol;3-ethyloctan-3-ylphosphonic acid;methane is sourced from PubChem (CID 160953319), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).