iodo-[(4-methylphenyl)sulfonylmethyl]-triphenyl-λ5-phosphane

C26H24IO2PS — CID 12971218

IUPACiodo-[(4-methylphenyl)sulfonylmethyl]-triphenyl-λ5-phosphane
SMILESCc1ccc(S(=O)(=O)CP(I)(c2ccccc2)(c2ccccc2)c2ccccc2)cc1
InChIInChI=1S/C26H24IO2PS/c1-22-17-19-26(20-18-22)31(28,29)21-30(27,23-11-5-2-6-12-23,24-13-7-3-8-14-24)25-15-9-4-10-16-25/h2-20H,21H2,1H3
InChIKeyPPHYVQRXOYIDFC-UHFFFAOYSA-N
MW558.42 g/mol
LogP5.61
Rot. Bonds6

About iodo-[(4-methylphenyl)sulfonylmethyl]-triphenyl-λ5-phosphane

iodo-[(4-methylphenyl)sulfonylmethyl]-triphenyl-λ5-phosphane (PubChem CID 12971218) has the molecular formula C26H24IO2PS and a molecular weight of 558.42 g/mol. Its IUPAC name is iodo-[(4-methylphenyl)sulfonylmethyl]-triphenyl-λ5-phosphane.

Molecular Properties

Compound Nameiodo-[(4-methylphenyl)sulfonylmethyl]-triphenyl-λ5-phosphane
PubChem CID12971218
Molecular FormulaC26H24IO2PS
Molecular Weight558.42 g/mol
Exact Mass558.03
IUPAC Nameiodo-[(4-methylphenyl)sulfonylmethyl]-triphenyl-λ5-phosphane
SMILESCc1ccc(S(=O)(=O)CP(I)(c2ccccc2)(c2ccccc2)c2ccccc2)cc1
InChIInChI=1S/C26H24IO2PS/c1-22-17-19-26(20-18-22)31(28,29)21-30(27,23-11-5-2-6-12-23,24-13-7-3-8-14-24)25-15-9-4-10-16-25/h2-20H,21H2,1H3
InChIKeyPPHYVQRXOYIDFC-UHFFFAOYSA-N
XLogP5.61
TPSA34.14 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500558.42
LogP ≤ 55.61
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of iodo-[(4-methylphenyl)sulfonylmethyl]-triphenyl-λ5-phosphane?
The IUPAC name of iodo-[(4-methylphenyl)sulfonylmethyl]-triphenyl-λ5-phosphane (CID 12971218) is iodo-[(4-methylphenyl)sulfonylmethyl]-triphenyl-λ5-phosphane.
What is the SMILES notation for iodo-[(4-methylphenyl)sulfonylmethyl]-triphenyl-λ5-phosphane?
The canonical SMILES for iodo-[(4-methylphenyl)sulfonylmethyl]-triphenyl-λ5-phosphane is Cc1ccc(S(=O)(=O)CP(I)(c2ccccc2)(c2ccccc2)c2ccccc2)cc1.
What is the InChIKey of iodo-[(4-methylphenyl)sulfonylmethyl]-triphenyl-λ5-phosphane?
The InChIKey is PPHYVQRXOYIDFC-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H24IO2PS/c1-22-17-19-26(20-18-22)31(28,29)21-30(27,23-11-5-2-6-12-23,24-13-7-3-8-14-24)25-15-9-4-10-16-25/h2-20H,21H2,1H3.
What are the key properties of iodo-[(4-methylphenyl)sulfonylmethyl]-triphenyl-λ5-phosphane?
iodo-[(4-methylphenyl)sulfonylmethyl]-triphenyl-λ5-phosphane has a molecular weight of 558.42 g/mol, XLogP of 5.61, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for iodo-[(4-methylphenyl)sulfonylmethyl]-triphenyl-λ5-phosphane is sourced from PubChem (CID 12971218), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).