benzenesulfonate;chloro-diphenyl-(3-phenylprop-2-enyl)phosphanium

C27H24ClO3PS — CID 173397692

IUPACbenzenesulfonate;chloro-diphenyl-(3-phenylprop-2-enyl)phosphanium
SMILESCl[P+](CC=Cc1ccccc1)(c1ccccc1)c1ccccc1.O=S(=O)([O-])c1ccccc1
InChIInChI=1S/C21H19ClP.C6H6O3S/c22-23(20-14-6-2-7-15-20,21-16-8-3-9-17-21)18-10-13-19-11-4-1-5-12-19;7-10(8,9)6-4-2-1-3-5-6/h1-17H,18H2;1-5H,(H,7,8,9)/q+1;/p-1
InChIKeyGUUYIZXGCYKXDS-UHFFFAOYSA-M
MW494.98 g/mol
LogP6.11
Rot. Bonds6

About benzenesulfonate;chloro-diphenyl-(3-phenylprop-2-enyl)phosphanium

benzenesulfonate;chloro-diphenyl-(3-phenylprop-2-enyl)phosphanium (PubChem CID 173397692) has the molecular formula C27H24ClO3PS and a molecular weight of 494.98 g/mol. Its IUPAC name is benzenesulfonate;chloro-diphenyl-(3-phenylprop-2-enyl)phosphanium.

Molecular Properties

Compound Namebenzenesulfonate;chloro-diphenyl-(3-phenylprop-2-enyl)phosphanium
PubChem CID173397692
Molecular FormulaC27H24ClO3PS
Molecular Weight494.98 g/mol
Exact Mass494.09
IUPAC Namebenzenesulfonate;chloro-diphenyl-(3-phenylprop-2-enyl)phosphanium
SMILESCl[P+](CC=Cc1ccccc1)(c1ccccc1)c1ccccc1.O=S(=O)([O-])c1ccccc1
InChIInChI=1S/C21H19ClP.C6H6O3S/c22-23(20-14-6-2-7-15-20,21-16-8-3-9-17-21)18-10-13-19-11-4-1-5-12-19;7-10(8,9)6-4-2-1-3-5-6/h1-17H,18H2;1-5H,(H,7,8,9)/q+1;/p-1
InChIKeyGUUYIZXGCYKXDS-UHFFFAOYSA-M
XLogP6.11
TPSA57.20 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500494.98
LogP ≤ 56.11
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phosphor', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Related Compounds

chloro-diphenyl-(3-phenylprop-2-enyl)phosphanium
CID 173397693
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CID 10542631
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CID 139077545
benzene;benzenesulfonate;ethane
CID 157453988
calcium;benzenesulfonate;hydrate
CID 21150224
benzenesulfonate;ethane
CID 91434520
sodium;benzenesulfonate;hydrate
CID 23670746
benzenesulfonate;nickel(2+);hexahydrate
CID 56924537
4-chloropent-1-enylbenzene
CID 66808272

Frequently Asked Questions

What is the IUPAC name of benzenesulfonate;chloro-diphenyl-(3-phenylprop-2-enyl)phosphanium?
The IUPAC name of benzenesulfonate;chloro-diphenyl-(3-phenylprop-2-enyl)phosphanium (CID 173397692) is benzenesulfonate;chloro-diphenyl-(3-phenylprop-2-enyl)phosphanium.
What is the SMILES notation for benzenesulfonate;chloro-diphenyl-(3-phenylprop-2-enyl)phosphanium?
The canonical SMILES for benzenesulfonate;chloro-diphenyl-(3-phenylprop-2-enyl)phosphanium is Cl[P+](CC=Cc1ccccc1)(c1ccccc1)c1ccccc1.O=S(=O)([O-])c1ccccc1.
What is the InChIKey of benzenesulfonate;chloro-diphenyl-(3-phenylprop-2-enyl)phosphanium?
The InChIKey is GUUYIZXGCYKXDS-UHFFFAOYSA-M. The full InChI is InChI=1S/C21H19ClP.C6H6O3S/c22-23(20-14-6-2-7-15-20,21-16-8-3-9-17-21)18-10-13-19-11-4-1-5-12-19;7-10(8,9)6-4-2-1-3-5-6/h1-17H,18H2;1-5H,(H,7,8,9)/q+1;/p-1.
What are the key properties of benzenesulfonate;chloro-diphenyl-(3-phenylprop-2-enyl)phosphanium?
benzenesulfonate;chloro-diphenyl-(3-phenylprop-2-enyl)phosphanium has a molecular weight of 494.98 g/mol, XLogP of 6.11, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for benzenesulfonate;chloro-diphenyl-(3-phenylprop-2-enyl)phosphanium is sourced from PubChem (CID 173397692), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).