[tert-butyl(phenyl)phosphoryl]-(chloromethyl)sulfanium

C11H17ClOPS+ — CID 57361630

IUPAC[tert-butyl(phenyl)phosphoryl]-(chloromethyl)sulfanium
SMILESCC(C)(C)P(=O)([SH+]CCl)c1ccccc1
InChIInChI=1S/C11H16ClOPS/c1-11(2,3)14(13,15-9-12)10-7-5-4-6-8-10/h4-8H,9H2,1-3H3/p+1
InChIKeyDGJZVYRKAQBYPG-UHFFFAOYSA-O
MW263.75 g/mol
LogP3.40
Rot. Bonds3

About [tert-butyl(phenyl)phosphoryl]-(chloromethyl)sulfanium

[tert-butyl(phenyl)phosphoryl]-(chloromethyl)sulfanium (PubChem CID 57361630) has the molecular formula C11H17ClOPS+ and a molecular weight of 263.75 g/mol. Its IUPAC name is [tert-butyl(phenyl)phosphoryl]-(chloromethyl)sulfanium.

Molecular Properties

Compound Name[tert-butyl(phenyl)phosphoryl]-(chloromethyl)sulfanium
PubChem CID57361630
Molecular FormulaC11H17ClOPS+
Molecular Weight263.75 g/mol
Exact Mass263.04
IUPAC Name[tert-butyl(phenyl)phosphoryl]-(chloromethyl)sulfanium
SMILESCC(C)(C)P(=O)([SH+]CCl)c1ccccc1
InChIInChI=1S/C11H16ClOPS/c1-11(2,3)14(13,15-9-12)10-7-5-4-6-8-10/h4-8H,9H2,1-3H3/p+1
InChIKeyDGJZVYRKAQBYPG-UHFFFAOYSA-O
XLogP3.40
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500263.75
LogP ≤ 53.40
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [tert-butyl(phenyl)phosphoryl]-(chloromethyl)sulfanium?
The IUPAC name of [tert-butyl(phenyl)phosphoryl]-(chloromethyl)sulfanium (CID 57361630) is [tert-butyl(phenyl)phosphoryl]-(chloromethyl)sulfanium.
What is the SMILES notation for [tert-butyl(phenyl)phosphoryl]-(chloromethyl)sulfanium?
The canonical SMILES for [tert-butyl(phenyl)phosphoryl]-(chloromethyl)sulfanium is CC(C)(C)P(=O)([SH+]CCl)c1ccccc1.
What is the InChIKey of [tert-butyl(phenyl)phosphoryl]-(chloromethyl)sulfanium?
The InChIKey is DGJZVYRKAQBYPG-UHFFFAOYSA-O. The full InChI is InChI=1S/C11H16ClOPS/c1-11(2,3)14(13,15-9-12)10-7-5-4-6-8-10/h4-8H,9H2,1-3H3/p+1.
What are the key properties of [tert-butyl(phenyl)phosphoryl]-(chloromethyl)sulfanium?
[tert-butyl(phenyl)phosphoryl]-(chloromethyl)sulfanium has a molecular weight of 263.75 g/mol, XLogP of 3.40, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for [tert-butyl(phenyl)phosphoryl]-(chloromethyl)sulfanium is sourced from PubChem (CID 57361630), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).