1,1,2,2-tetrafluoro-4-[4-[[4-(2-methyl-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]dioxol-2-yl)phenyl]-phenylsulfonio]phenoxy]butane-1-sulfonate

C29H28F4O6S2 — CID 155623623

IUPAC1,1,2,2-tetrafluoro-4-[4-[[4-(2-methyl-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]dioxol-2-yl)phenyl]-phenylsulfonio]phenoxy]butane-1-sulfonate
SMILESCC1(c2ccc([S+](c3ccccc3)c3ccc(OCCC(F)(F)C(F)(F)S(=O)(=O)[O-])cc3)cc2)OC2CCCC2O1
InChIInChI=1S/C29H28F4O6S2/c1-27(38-25-8-5-9-26(25)39-27)20-10-14-23(15-11-20)40(22-6-3-2-4-7-22)24-16-12-21(13-17-24)37-19-18-28(30,31)29(32,33)41(34,35)36/h2-4,6-7,10-17,25-26H,5,8-9,18-19H2,1H3
InChIKeyMCBPDWKOYAHTMQ-UHFFFAOYSA-N
MW612.66 g/mol
LogP6.46
Rot. Bonds10

About 1,1,2,2-tetrafluoro-4-[4-[[4-(2-methyl-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]dioxol-2-yl)phenyl]-phenylsulfonio]phenoxy]butane-1-sulfonate

1,1,2,2-tetrafluoro-4-[4-[[4-(2-methyl-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]dioxol-2-yl)phenyl]-phenylsulfonio]phenoxy]butane-1-sulfonate (PubChem CID 155623623) has the molecular formula C29H28F4O6S2 and a molecular weight of 612.66 g/mol. Its IUPAC name is 1,1,2,2-tetrafluoro-4-[4-[[4-(2-methyl-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]dioxol-2-yl)phenyl]-phenylsulfonio]phenoxy]butane-1-sulfonate.

Molecular Properties

Compound Name1,1,2,2-tetrafluoro-4-[4-[[4-(2-methyl-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]dioxol-2-yl)phenyl]-phenylsulfonio]phenoxy]butane-1-sulfonate
PubChem CID155623623
Molecular FormulaC29H28F4O6S2
Molecular Weight612.66 g/mol
Exact Mass612.13
IUPAC Name1,1,2,2-tetrafluoro-4-[4-[[4-(2-methyl-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]dioxol-2-yl)phenyl]-phenylsulfonio]phenoxy]butane-1-sulfonate
SMILESCC1(c2ccc([S+](c3ccccc3)c3ccc(OCCC(F)(F)C(F)(F)S(=O)(=O)[O-])cc3)cc2)OC2CCCC2O1
InChIInChI=1S/C29H28F4O6S2/c1-27(38-25-8-5-9-26(25)39-27)20-10-14-23(15-11-20)40(22-6-3-2-4-7-22)24-16-12-21(13-17-24)37-19-18-28(30,31)29(32,33)41(34,35)36/h2-4,6-7,10-17,25-26H,5,8-9,18-19H2,1H3
InChIKeyMCBPDWKOYAHTMQ-UHFFFAOYSA-N
XLogP6.46
TPSA84.89 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500612.66
LogP ≤ 56.46
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1,1,2,2-tetrafluoro-4-[4-[[4-(2-methyl-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]dioxol-2-yl)phenyl]-phenylsulfonio]phenoxy]butane-1-sulfonate?
The IUPAC name of 1,1,2,2-tetrafluoro-4-[4-[[4-(2-methyl-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]dioxol-2-yl)phenyl]-phenylsulfonio]phenoxy]butane-1-sulfonate (CID 155623623) is 1,1,2,2-tetrafluoro-4-[4-[[4-(2-methyl-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]dioxol-2-yl)phenyl]-phenylsulfonio]phenoxy]butane-1-sulfonate.
What is the SMILES notation for 1,1,2,2-tetrafluoro-4-[4-[[4-(2-methyl-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]dioxol-2-yl)phenyl]-phenylsulfonio]phenoxy]butane-1-sulfonate?
The canonical SMILES for 1,1,2,2-tetrafluoro-4-[4-[[4-(2-methyl-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]dioxol-2-yl)phenyl]-phenylsulfonio]phenoxy]butane-1-sulfonate is CC1(c2ccc([S+](c3ccccc3)c3ccc(OCCC(F)(F)C(F)(F)S(=O)(=O)[O-])cc3)cc2)OC2CCCC2O1.
What is the InChIKey of 1,1,2,2-tetrafluoro-4-[4-[[4-(2-methyl-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]dioxol-2-yl)phenyl]-phenylsulfonio]phenoxy]butane-1-sulfonate?
The InChIKey is MCBPDWKOYAHTMQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H28F4O6S2/c1-27(38-25-8-5-9-26(25)39-27)20-10-14-23(15-11-20)40(22-6-3-2-4-7-22)24-16-12-21(13-17-24)37-19-18-28(30,31)29(32,33)41(34,35)36/h2-4,6-7,10-17,25-26H,5,8-9,18-19H2,1H3.
What are the key properties of 1,1,2,2-tetrafluoro-4-[4-[[4-(2-methyl-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]dioxol-2-yl)phenyl]-phenylsulfonio]phenoxy]butane-1-sulfonate?
1,1,2,2-tetrafluoro-4-[4-[[4-(2-methyl-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]dioxol-2-yl)phenyl]-phenylsulfonio]phenoxy]butane-1-sulfonate has a molecular weight of 612.66 g/mol, XLogP of 6.46, 10 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1,1,2,2-tetrafluoro-4-[4-[[4-(2-methyl-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]dioxol-2-yl)phenyl]-phenylsulfonio]phenoxy]butane-1-sulfonate is sourced from PubChem (CID 155623623), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).