4-[[2,2,3,3-tetrafluoro-3-(triphenyl-λ4-sulfanyl)oxysulfonylpropanoyl]oxymethyl]benzoic acid

C29H22F4O7S2 — CID 155631889

IUPAC4-[[2,2,3,3-tetrafluoro-3-(triphenyl-λ4-sulfanyl)oxysulfonylpropanoyl]oxymethyl]benzoic acid
SMILESO=C(O)c1ccc(COC(=O)C(F)(F)C(F)(F)S(=O)(=O)OS(c2ccccc2)(c2ccccc2)c2ccccc2)cc1
InChIInChI=1S/C29H22F4O7S2/c30-28(31,27(36)39-20-21-16-18-22(19-17-21)26(34)35)29(32,33)42(37,38)40-41(23-10-4-1-5-11-23,24-12-6-2-7-13-24)25-14-8-3-9-15-25/h1-19H,20H2,(H,34,35)
InChIKeyRNAXPHHEQHAKRQ-UHFFFAOYSA-N
MW622.61 g/mol
LogP6.90
Rot. Bonds11

About 4-[[2,2,3,3-tetrafluoro-3-(triphenyl-λ4-sulfanyl)oxysulfonylpropanoyl]oxymethyl]benzoic acid

4-[[2,2,3,3-tetrafluoro-3-(triphenyl-λ4-sulfanyl)oxysulfonylpropanoyl]oxymethyl]benzoic acid (PubChem CID 155631889) has the molecular formula C29H22F4O7S2 and a molecular weight of 622.61 g/mol. Its IUPAC name is 4-[[2,2,3,3-tetrafluoro-3-(triphenyl-λ4-sulfanyl)oxysulfonylpropanoyl]oxymethyl]benzoic acid.

Molecular Properties

Compound Name4-[[2,2,3,3-tetrafluoro-3-(triphenyl-λ4-sulfanyl)oxysulfonylpropanoyl]oxymethyl]benzoic acid
PubChem CID155631889
Molecular FormulaC29H22F4O7S2
Molecular Weight622.61 g/mol
Exact Mass622.07
IUPAC Name4-[[2,2,3,3-tetrafluoro-3-(triphenyl-λ4-sulfanyl)oxysulfonylpropanoyl]oxymethyl]benzoic acid
SMILESO=C(O)c1ccc(COC(=O)C(F)(F)C(F)(F)S(=O)(=O)OS(c2ccccc2)(c2ccccc2)c2ccccc2)cc1
InChIInChI=1S/C29H22F4O7S2/c30-28(31,27(36)39-20-21-16-18-22(19-17-21)26(34)35)29(32,33)42(37,38)40-41(23-10-4-1-5-11-23,24-12-6-2-7-13-24)25-14-8-3-9-15-25/h1-19H,20H2,(H,34,35)
InChIKeyRNAXPHHEQHAKRQ-UHFFFAOYSA-N
XLogP6.90
TPSA106.97 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500622.61
LogP ≤ 56.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-[[2,2,3,3-tetrafluoro-3-(triphenyl-λ4-sulfanyl)oxysulfonylpropanoyl]oxymethyl]benzoic acid?
The IUPAC name of 4-[[2,2,3,3-tetrafluoro-3-(triphenyl-λ4-sulfanyl)oxysulfonylpropanoyl]oxymethyl]benzoic acid (CID 155631889) is 4-[[2,2,3,3-tetrafluoro-3-(triphenyl-λ4-sulfanyl)oxysulfonylpropanoyl]oxymethyl]benzoic acid.
What is the SMILES notation for 4-[[2,2,3,3-tetrafluoro-3-(triphenyl-λ4-sulfanyl)oxysulfonylpropanoyl]oxymethyl]benzoic acid?
The canonical SMILES for 4-[[2,2,3,3-tetrafluoro-3-(triphenyl-λ4-sulfanyl)oxysulfonylpropanoyl]oxymethyl]benzoic acid is O=C(O)c1ccc(COC(=O)C(F)(F)C(F)(F)S(=O)(=O)OS(c2ccccc2)(c2ccccc2)c2ccccc2)cc1.
What is the InChIKey of 4-[[2,2,3,3-tetrafluoro-3-(triphenyl-λ4-sulfanyl)oxysulfonylpropanoyl]oxymethyl]benzoic acid?
The InChIKey is RNAXPHHEQHAKRQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H22F4O7S2/c30-28(31,27(36)39-20-21-16-18-22(19-17-21)26(34)35)29(32,33)42(37,38)40-41(23-10-4-1-5-11-23,24-12-6-2-7-13-24)25-14-8-3-9-15-25/h1-19H,20H2,(H,34,35).
What are the key properties of 4-[[2,2,3,3-tetrafluoro-3-(triphenyl-λ4-sulfanyl)oxysulfonylpropanoyl]oxymethyl]benzoic acid?
4-[[2,2,3,3-tetrafluoro-3-(triphenyl-λ4-sulfanyl)oxysulfonylpropanoyl]oxymethyl]benzoic acid has a molecular weight of 622.61 g/mol, XLogP of 6.90, 11 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[2,2,3,3-tetrafluoro-3-(triphenyl-λ4-sulfanyl)oxysulfonylpropanoyl]oxymethyl]benzoic acid is sourced from PubChem (CID 155631889), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).