2-[3,5-bis(methoxycarbonyl)phenyl]sulfonyloxyethyl-triphenylphosphanium

C30H28O7PS+ — CID 87432761

IUPAC2-[3,5-bis(methoxycarbonyl)phenyl]sulfonyloxyethyl-triphenylphosphanium
SMILESCOC(=O)c1cc(C(=O)OC)cc(S(=O)(=O)OCC[P+](c2ccccc2)(c2ccccc2)c2ccccc2)c1
InChIInChI=1S/C30H28O7PS/c1-35-29(31)23-20-24(30(32)36-2)22-28(21-23)39(33,34)37-18-19-38(25-12-6-3-7-13-25,26-14-8-4-9-15-26)27-16-10-5-11-17-27/h3-17,20-22H,18-19H2,1-2H3/q+1
InChIKeyCQRAUJQOCDNXKM-UHFFFAOYSA-N
MW563.59 g/mol
LogP3.96
Rot. Bonds10

About 2-[3,5-bis(methoxycarbonyl)phenyl]sulfonyloxyethyl-triphenylphosphanium

2-[3,5-bis(methoxycarbonyl)phenyl]sulfonyloxyethyl-triphenylphosphanium (PubChem CID 87432761) has the molecular formula C30H28O7PS+ and a molecular weight of 563.59 g/mol. Its IUPAC name is 2-[3,5-bis(methoxycarbonyl)phenyl]sulfonyloxyethyl-triphenylphosphanium.

Molecular Properties

Compound Name2-[3,5-bis(methoxycarbonyl)phenyl]sulfonyloxyethyl-triphenylphosphanium
PubChem CID87432761
Molecular FormulaC30H28O7PS+
Molecular Weight563.59 g/mol
Exact Mass563.13
IUPAC Name2-[3,5-bis(methoxycarbonyl)phenyl]sulfonyloxyethyl-triphenylphosphanium
SMILESCOC(=O)c1cc(C(=O)OC)cc(S(=O)(=O)OCC[P+](c2ccccc2)(c2ccccc2)c2ccccc2)c1
InChIInChI=1S/C30H28O7PS/c1-35-29(31)23-20-24(30(32)36-2)22-28(21-23)39(33,34)37-18-19-38(25-12-6-3-7-13-25,26-14-8-4-9-15-26)27-16-10-5-11-17-27/h3-17,20-22H,18-19H2,1-2H3/q+1
InChIKeyCQRAUJQOCDNXKM-UHFFFAOYSA-N
XLogP3.96
TPSA95.97 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500563.59
LogP ≤ 53.96
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phosphor', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[3,5-bis(methoxycarbonyl)phenyl]sulfonyloxyethyl-triphenylphosphanium?
The IUPAC name of 2-[3,5-bis(methoxycarbonyl)phenyl]sulfonyloxyethyl-triphenylphosphanium (CID 87432761) is 2-[3,5-bis(methoxycarbonyl)phenyl]sulfonyloxyethyl-triphenylphosphanium.
What is the SMILES notation for 2-[3,5-bis(methoxycarbonyl)phenyl]sulfonyloxyethyl-triphenylphosphanium?
The canonical SMILES for 2-[3,5-bis(methoxycarbonyl)phenyl]sulfonyloxyethyl-triphenylphosphanium is COC(=O)c1cc(C(=O)OC)cc(S(=O)(=O)OCC[P+](c2ccccc2)(c2ccccc2)c2ccccc2)c1.
What is the InChIKey of 2-[3,5-bis(methoxycarbonyl)phenyl]sulfonyloxyethyl-triphenylphosphanium?
The InChIKey is CQRAUJQOCDNXKM-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H28O7PS/c1-35-29(31)23-20-24(30(32)36-2)22-28(21-23)39(33,34)37-18-19-38(25-12-6-3-7-13-25,26-14-8-4-9-15-26)27-16-10-5-11-17-27/h3-17,20-22H,18-19H2,1-2H3/q+1.
What are the key properties of 2-[3,5-bis(methoxycarbonyl)phenyl]sulfonyloxyethyl-triphenylphosphanium?
2-[3,5-bis(methoxycarbonyl)phenyl]sulfonyloxyethyl-triphenylphosphanium has a molecular weight of 563.59 g/mol, XLogP of 3.96, 10 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3,5-bis(methoxycarbonyl)phenyl]sulfonyloxyethyl-triphenylphosphanium is sourced from PubChem (CID 87432761), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).