methanesulfonate;triphenyl-[(Z)-4-phenylbut-2-enyl]phosphanium

C29H29O3PS — CID 11283205

IUPACmethanesulfonate;triphenyl-[(Z)-4-phenylbut-2-enyl]phosphanium
SMILESC(=C\C[P+](c1ccccc1)(c1ccccc1)c1ccccc1)\Cc1ccccc1.CS(=O)(=O)[O-]
InChIInChI=1S/C28H26P.CH4O3S/c1-5-15-25(16-6-1)17-13-14-24-29(26-18-7-2-8-19-26,27-20-9-3-10-21-27)28-22-11-4-12-23-28;1-5(2,3)4/h1-16,18-23H,17,24H2;1H3,(H,2,3,4)/q+1;/p-1/b14-13-;
InChIKeyMVGGVFZRLRSYPZ-HPWRNOGASA-M
MW488.59 g/mol
LogP4.94
Rot. Bonds7

About methanesulfonate;triphenyl-[(Z)-4-phenylbut-2-enyl]phosphanium

methanesulfonate;triphenyl-[(Z)-4-phenylbut-2-enyl]phosphanium (PubChem CID 11283205) has the molecular formula C29H29O3PS and a molecular weight of 488.59 g/mol. Its IUPAC name is methanesulfonate;triphenyl-[(Z)-4-phenylbut-2-enyl]phosphanium.

Molecular Properties

Compound Namemethanesulfonate;triphenyl-[(Z)-4-phenylbut-2-enyl]phosphanium
PubChem CID11283205
Molecular FormulaC29H29O3PS
Molecular Weight488.59 g/mol
Exact Mass488.16
IUPAC Namemethanesulfonate;triphenyl-[(Z)-4-phenylbut-2-enyl]phosphanium
SMILESC(=C\C[P+](c1ccccc1)(c1ccccc1)c1ccccc1)\Cc1ccccc1.CS(=O)(=O)[O-]
InChIInChI=1S/C28H26P.CH4O3S/c1-5-15-25(16-6-1)17-13-14-24-29(26-18-7-2-8-19-26,27-20-9-3-10-21-27)28-22-11-4-12-23-28;1-5(2,3)4/h1-16,18-23H,17,24H2;1H3,(H,2,3,4)/q+1;/p-1/b14-13-;
InChIKeyMVGGVFZRLRSYPZ-HPWRNOGASA-M
XLogP4.94
TPSA57.20 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500488.59
LogP ≤ 54.94
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', '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 methanesulfonate;triphenyl-[(Z)-4-phenylbut-2-enyl]phosphanium?
The IUPAC name of methanesulfonate;triphenyl-[(Z)-4-phenylbut-2-enyl]phosphanium (CID 11283205) is methanesulfonate;triphenyl-[(Z)-4-phenylbut-2-enyl]phosphanium.
What is the SMILES notation for methanesulfonate;triphenyl-[(Z)-4-phenylbut-2-enyl]phosphanium?
The canonical SMILES for methanesulfonate;triphenyl-[(Z)-4-phenylbut-2-enyl]phosphanium is C(=C\C[P+](c1ccccc1)(c1ccccc1)c1ccccc1)\Cc1ccccc1.CS(=O)(=O)[O-].
What is the InChIKey of methanesulfonate;triphenyl-[(Z)-4-phenylbut-2-enyl]phosphanium?
The InChIKey is MVGGVFZRLRSYPZ-HPWRNOGASA-M. The full InChI is InChI=1S/C28H26P.CH4O3S/c1-5-15-25(16-6-1)17-13-14-24-29(26-18-7-2-8-19-26,27-20-9-3-10-21-27)28-22-11-4-12-23-28;1-5(2,3)4/h1-16,18-23H,17,24H2;1H3,(H,2,3,4)/q+1;/p-1/b14-13-;.
What are the key properties of methanesulfonate;triphenyl-[(Z)-4-phenylbut-2-enyl]phosphanium?
methanesulfonate;triphenyl-[(Z)-4-phenylbut-2-enyl]phosphanium has a molecular weight of 488.59 g/mol, XLogP of 4.94, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methanesulfonate;triphenyl-[(Z)-4-phenylbut-2-enyl]phosphanium is sourced from PubChem (CID 11283205), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).