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

C27H24F2O7S2 — CID 155623625

IUPAC1,1-difluoro-2-[4-[[4-(2-methyl-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]dioxol-2-yl)phenyl]-phenylsulfonio]phenoxy]-2-oxoethanesulfonate
SMILESCC1(c2ccc([S+](c3ccccc3)c3ccc(OC(=O)C(F)(F)S(=O)(=O)[O-])cc3)cc2)OC2CCCC2O1
InChIInChI=1S/C27H24F2O7S2/c1-26(35-23-8-5-9-24(23)36-26)18-10-14-21(15-11-18)37(20-6-3-2-4-7-20)22-16-12-19(13-17-22)34-25(30)27(28,29)38(31,32)33/h2-4,6-7,10-17,23-24H,5,8-9H2,1H3
InChIKeyZMUKOKYIWDGDMT-UHFFFAOYSA-N
MW562.61 g/mol
LogP4.97
Rot. Bonds7

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

1,1-difluoro-2-[4-[[4-(2-methyl-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]dioxol-2-yl)phenyl]-phenylsulfonio]phenoxy]-2-oxoethanesulfonate (PubChem CID 155623625) has the molecular formula C27H24F2O7S2 and a molecular weight of 562.61 g/mol. Its IUPAC name is 1,1-difluoro-2-[4-[[4-(2-methyl-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]dioxol-2-yl)phenyl]-phenylsulfonio]phenoxy]-2-oxoethanesulfonate.

Molecular Properties

Compound Name1,1-difluoro-2-[4-[[4-(2-methyl-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]dioxol-2-yl)phenyl]-phenylsulfonio]phenoxy]-2-oxoethanesulfonate
PubChem CID155623625
Molecular FormulaC27H24F2O7S2
Molecular Weight562.61 g/mol
Exact Mass562.09
IUPAC Name1,1-difluoro-2-[4-[[4-(2-methyl-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]dioxol-2-yl)phenyl]-phenylsulfonio]phenoxy]-2-oxoethanesulfonate
SMILESCC1(c2ccc([S+](c3ccccc3)c3ccc(OC(=O)C(F)(F)S(=O)(=O)[O-])cc3)cc2)OC2CCCC2O1
InChIInChI=1S/C27H24F2O7S2/c1-26(35-23-8-5-9-24(23)36-26)18-10-14-21(15-11-18)37(20-6-3-2-4-7-20)22-16-12-19(13-17-22)34-25(30)27(28,29)38(31,32)33/h2-4,6-7,10-17,23-24H,5,8-9H2,1H3
InChIKeyZMUKOKYIWDGDMT-UHFFFAOYSA-N
XLogP4.97
TPSA101.96 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500562.61
LogP ≤ 54.97
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'charged_oxygen_or_sulfur_atoms', 'substructure': 'N/A'}, {'alert_name': 'phenol_ester', '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-difluoro-2-[4-[[4-(2-methyl-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]dioxol-2-yl)phenyl]-phenylsulfonio]phenoxy]-2-oxoethanesulfonate?
The IUPAC name of 1,1-difluoro-2-[4-[[4-(2-methyl-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]dioxol-2-yl)phenyl]-phenylsulfonio]phenoxy]-2-oxoethanesulfonate (CID 155623625) is 1,1-difluoro-2-[4-[[4-(2-methyl-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]dioxol-2-yl)phenyl]-phenylsulfonio]phenoxy]-2-oxoethanesulfonate.
What is the SMILES notation for 1,1-difluoro-2-[4-[[4-(2-methyl-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]dioxol-2-yl)phenyl]-phenylsulfonio]phenoxy]-2-oxoethanesulfonate?
The canonical SMILES for 1,1-difluoro-2-[4-[[4-(2-methyl-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]dioxol-2-yl)phenyl]-phenylsulfonio]phenoxy]-2-oxoethanesulfonate is CC1(c2ccc([S+](c3ccccc3)c3ccc(OC(=O)C(F)(F)S(=O)(=O)[O-])cc3)cc2)OC2CCCC2O1.
What is the InChIKey of 1,1-difluoro-2-[4-[[4-(2-methyl-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]dioxol-2-yl)phenyl]-phenylsulfonio]phenoxy]-2-oxoethanesulfonate?
The InChIKey is ZMUKOKYIWDGDMT-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H24F2O7S2/c1-26(35-23-8-5-9-24(23)36-26)18-10-14-21(15-11-18)37(20-6-3-2-4-7-20)22-16-12-19(13-17-22)34-25(30)27(28,29)38(31,32)33/h2-4,6-7,10-17,23-24H,5,8-9H2,1H3.
What are the key properties of 1,1-difluoro-2-[4-[[4-(2-methyl-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]dioxol-2-yl)phenyl]-phenylsulfonio]phenoxy]-2-oxoethanesulfonate?
1,1-difluoro-2-[4-[[4-(2-methyl-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]dioxol-2-yl)phenyl]-phenylsulfonio]phenoxy]-2-oxoethanesulfonate has a molecular weight of 562.61 g/mol, XLogP of 4.97, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1,1-difluoro-2-[4-[[4-(2-methyl-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]dioxol-2-yl)phenyl]-phenylsulfonio]phenoxy]-2-oxoethanesulfonate is sourced from PubChem (CID 155623625), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).