6-bromohexyl 2,2-difluoro-2-(triphenyl-λ4-sulfanyl)oxysulfonylacetate

C26H27BrF2O5S2 — CID 87123761

IUPAC6-bromohexyl 2,2-difluoro-2-(triphenyl-λ4-sulfanyl)oxysulfonylacetate
SMILESO=C(OCCCCCCBr)C(F)(F)S(=O)(=O)OS(c1ccccc1)(c1ccccc1)c1ccccc1
InChIInChI=1S/C26H27BrF2O5S2/c27-20-12-1-2-13-21-33-25(30)26(28,29)36(31,32)34-35(22-14-6-3-7-15-22,23-16-8-4-9-17-23)24-18-10-5-11-19-24/h3-11,14-19H,1-2,12-13,20-21H2
InChIKeyIDSYBRJTGHWSEB-UHFFFAOYSA-N
MW601.53 g/mol
LogP7.32
Rot. Bonds13

About 6-bromohexyl 2,2-difluoro-2-(triphenyl-λ4-sulfanyl)oxysulfonylacetate

6-bromohexyl 2,2-difluoro-2-(triphenyl-λ4-sulfanyl)oxysulfonylacetate (PubChem CID 87123761) has the molecular formula C26H27BrF2O5S2 and a molecular weight of 601.53 g/mol. Its IUPAC name is 6-bromohexyl 2,2-difluoro-2-(triphenyl-λ4-sulfanyl)oxysulfonylacetate.

Molecular Properties

Compound Name6-bromohexyl 2,2-difluoro-2-(triphenyl-λ4-sulfanyl)oxysulfonylacetate
PubChem CID87123761
Molecular FormulaC26H27BrF2O5S2
Molecular Weight601.53 g/mol
Exact Mass600.05
IUPAC Name6-bromohexyl 2,2-difluoro-2-(triphenyl-λ4-sulfanyl)oxysulfonylacetate
SMILESO=C(OCCCCCCBr)C(F)(F)S(=O)(=O)OS(c1ccccc1)(c1ccccc1)c1ccccc1
InChIInChI=1S/C26H27BrF2O5S2/c27-20-12-1-2-13-21-33-25(30)26(28,29)36(31,32)34-35(22-14-6-3-7-15-22,23-16-8-4-9-17-23)24-18-10-5-11-19-24/h3-11,14-19H,1-2,12-13,20-21H2
InChIKeyIDSYBRJTGHWSEB-UHFFFAOYSA-N
XLogP7.32
TPSA69.67 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds13
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500601.53
LogP ≤ 57.32
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 6-bromohexyl 2,2-difluoro-2-(triphenyl-λ4-sulfanyl)oxysulfonylacetate?
The IUPAC name of 6-bromohexyl 2,2-difluoro-2-(triphenyl-λ4-sulfanyl)oxysulfonylacetate (CID 87123761) is 6-bromohexyl 2,2-difluoro-2-(triphenyl-λ4-sulfanyl)oxysulfonylacetate.
What is the SMILES notation for 6-bromohexyl 2,2-difluoro-2-(triphenyl-λ4-sulfanyl)oxysulfonylacetate?
The canonical SMILES for 6-bromohexyl 2,2-difluoro-2-(triphenyl-λ4-sulfanyl)oxysulfonylacetate is O=C(OCCCCCCBr)C(F)(F)S(=O)(=O)OS(c1ccccc1)(c1ccccc1)c1ccccc1.
What is the InChIKey of 6-bromohexyl 2,2-difluoro-2-(triphenyl-λ4-sulfanyl)oxysulfonylacetate?
The InChIKey is IDSYBRJTGHWSEB-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H27BrF2O5S2/c27-20-12-1-2-13-21-33-25(30)26(28,29)36(31,32)34-35(22-14-6-3-7-15-22,23-16-8-4-9-17-23)24-18-10-5-11-19-24/h3-11,14-19H,1-2,12-13,20-21H2.
What are the key properties of 6-bromohexyl 2,2-difluoro-2-(triphenyl-λ4-sulfanyl)oxysulfonylacetate?
6-bromohexyl 2,2-difluoro-2-(triphenyl-λ4-sulfanyl)oxysulfonylacetate has a molecular weight of 601.53 g/mol, XLogP of 7.32, 13 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-bromohexyl 2,2-difluoro-2-(triphenyl-λ4-sulfanyl)oxysulfonylacetate is sourced from PubChem (CID 87123761), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).