2-[4-[[4-(4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]dioxol-2-yl)phenyl]-phenylsulfonio]phenoxy]-1,1-difluoropropane-1-sulfonate;2-[4-[[4-(5,5-difluoro-1,3-dioxan-2-yl)phenyl]-phenylsulfonio]phenoxy]-1,1-difluoropropane-1-sulfonate;tris(2-[4-[[4-(4,4-dimethyl-1,3-dioxolan-2-yl)phenyl]-phenylsulfonio]phenoxy]-1,1-difluoropropane-1-sulfonate) — IUPAC name, SMILES, InChIKey & properties

Name: 2-[4-[[4-(4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]dioxol-2-yl)phenyl]-phenylsulfonio]phenoxy]-1,1-difluoropropane-1-sulfonate;2-[4-[[4-(5,5-difluoro-1,3-dioxan-2-yl)phenyl]-phenylsulfonio]phenoxy]-1,1-difluoropropane-1-sulfonate;tris(2-[4-[[4-(4,4-dimethyl-1,3-dioxolan-2-yl)phenyl]-phenylsulfonio]phenoxy]-1,1-difluoropropane-1-sulfonate) — Molecular Data
Creator: MolForge
License: https://creativecommons.org/publicdomain/zero/1.0/

About 2-[4-[[4-(4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]dioxol-2-yl)phenyl]-phenylsulfonio]phenoxy]-1,1-difluoropropane-1-sulfonate;2-[4-[[4-(5,5-difluoro-1,3-dioxan-2-yl)phenyl]-phenylsulfonio]phenoxy]-1,1-difluoropropane-1-sulfonate;tris(2-[4-[[4-(4,4-dimethyl-1,3-dioxolan-2-yl)phenyl]-phenylsulfonio]phenoxy]-1,1-difluoropropane-1-sulfonate)

2-[4-[[4-(4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]dioxol-2-yl)phenyl]-phenylsulfonio]phenoxy]-1,1-difluoropropane-1-sulfonate;2-[4-[[4-(5,5-difluoro-1,3-dioxan-2-yl)phenyl]-phenylsulfonio]phenoxy]-1,1-difluoropropane-1-sulfonate;tris(2-[4-[[4-(4,4-dimethyl-1,3-dioxolan-2-yl)phenyl]-phenylsulfonio]phenoxy]-1,1-difluoropropane-1-sulfonate) (PubChem CID 157182762) has the molecular formula C130H126F12O30S10 and a molecular weight of 2717.05 g/mol. Its IUPAC name is 2-[4-[[4-(4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]dioxol-2-yl)phenyl]-phenylsulfonio]phenoxy]-1,1-difluoropropane-1-sulfonate;2-[4-[[4-(5,5-difluoro-1,3-dioxan-2-yl)phenyl]-phenylsulfonio]phenoxy]-1,1-difluoropropane-1-sulfonate;tris(2-[4-[[4-(4,4-dimethyl-1,3-dioxolan-2-yl)phenyl]-phenylsulfonio]phenoxy]-1,1-difluoropropane-1-sulfonate).

Molecular Properties

Compound Name	2-[4-[[4-(4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]dioxol-2-yl)phenyl]-phenylsulfonio]phenoxy]-1,1-difluoropropane-1-sulfonate;2-[4-[[4-(5,5-difluoro-1,3-dioxan-2-yl)phenyl]-phenylsulfonio]phenoxy]-1,1-difluoropropane-1-sulfonate;tris(2-[4-[[4-(4,4-dimethyl-1,3-dioxolan-2-yl)phenyl]-phenylsulfonio]phenoxy]-1,1-difluoropropane-1-sulfonate)
PubChem CID	157182762
Molecular Formula	C130H126F12O30S10
Molecular Weight	2717.05 g/mol
Exact Mass	2714.53
IUPAC Name	2-[4-[[4-(4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]dioxol-2-yl)phenyl]-phenylsulfonio]phenoxy]-1,1-difluoropropane-1-sulfonate;2-[4-[[4-(5,5-difluoro-1,3-dioxan-2-yl)phenyl]-phenylsulfonio]phenoxy]-1,1-difluoropropane-1-sulfonate;tris(2-[4-[[4-(4,4-dimethyl-1,3-dioxolan-2-yl)phenyl]-phenylsulfonio]phenoxy]-1,1-difluoropropane-1-sulfonate)
SMILES	CC(Oc1ccc([S+](c2ccccc2)c2ccc(C3OC4CCCC4O3)cc2)cc1)C(F)(F)S(=O)(=O)[O-].CC(Oc1ccc([S+](c2ccccc2)c2ccc(C3OCC(C)(C)O3)cc2)cc1)C(F)(F)S(=O)(=O)[O-].CC(Oc1ccc([S+](c2ccccc2)c2ccc(C3OCC(C)(C)O3)cc2)cc1)C(F)(F)S(=O)(=O)[O-].CC(Oc1ccc([S+](c2ccccc2)c2ccc(C3OCC(C)(C)O3)cc2)cc1)C(F)(F)S(=O)(=O)[O-].CC(Oc1ccc([S+](c2ccccc2)c2ccc(C3OCC(F)(F)CO3)cc2)cc1)C(F)(F)S(=O)(=O)[O-]
InChI	InChI=1S/C27H26F2O6S2.3C26H26F2O6S2.C25H22F4O6S2/c1-18(27(28,29)37(30,31)32)33-20-12-16-23(17-13-20)36(21-6-3-2-4-7-21)22-14-10-19(11-15-22)26-34-24-8-5-9-25(24)35-26;31-18(26(27,28)36(29,30)31)33-20-11-15-23(16-12-20)35(21-7-5-4-6-8-21)22-13-9-19(10-14-22)24-32-17-25(2,3)34-24;1-17(25(28,29)37(30,31)32)35-19-9-13-22(14-10-19)36(20-5-3-2-4-6-20)21-11-7-18(8-12-21)23-33-15-24(26,27)16-34-23/h2-4,6-7,10-18,24-26H,5,8-9H2,1H3;34-16,18,24H,17H2,1-3H3;2-14,17,23H,15-16H2,1H3
InChIKey	AOTIGMKOWCBFOK-UHFFFAOYSA-N
XLogP	27.56
TPSA	424.45 Å²
H-Bond Donors
H-Bond Acceptors	30
Rotatable Bonds	40
Heavy Atoms	182
Complexity	—

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2717.05
LogP ≤ 5	27.56
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	30

Computed Properties (RDKit)

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

Analyze 2-[4-[[4-(4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]dioxol-2-yl)phenyl]-phenylsulfonio]phenoxy]-1,1-difluoropropane-1-sulfonate;2-[4-[[4-(5,5-difluoro-1,3-dioxan-2-yl)phenyl]-phenylsulfonio]phenoxy]-1,1-difluoropropane-1-sulfonate;tris(2-[4-[[4-(4,4-dimethyl-1,3-dioxolan-2-yl)phenyl]-phenylsulfonio]phenoxy]-1,1-difluoropropane-1-sulfonate) with MolForge

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Related Compounds

Frequently Asked Questions

What is the IUPAC name of 2-[4-[[4-(4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]dioxol-2-yl)phenyl]-phenylsulfonio]phenoxy]-1,1-difluoropropane-1-sulfonate;2-[4-[[4-(5,5-difluoro-1,3-dioxan-2-yl)phenyl]-phenylsulfonio]phenoxy]-1,1-difluoropropane-1-sulfonate;tris(2-[4-[[4-(4,4-dimethyl-1,3-dioxolan-2-yl)phenyl]-phenylsulfonio]phenoxy]-1,1-difluoropropane-1-sulfonate)?

The IUPAC name of 2-[4-[[4-(4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]dioxol-2-yl)phenyl]-phenylsulfonio]phenoxy]-1,1-difluoropropane-1-sulfonate;2-[4-[[4-(5,5-difluoro-1,3-dioxan-2-yl)phenyl]-phenylsulfonio]phenoxy]-1,1-difluoropropane-1-sulfonate;tris(2-[4-[[4-(4,4-dimethyl-1,3-dioxolan-2-yl)phenyl]-phenylsulfonio]phenoxy]-1,1-difluoropropane-1-sulfonate) (CID 157182762) is 2-[4-[[4-(4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]dioxol-2-yl)phenyl]-phenylsulfonio]phenoxy]-1,1-difluoropropane-1-sulfonate;2-[4-[[4-(5,5-difluoro-1,3-dioxan-2-yl)phenyl]-phenylsulfonio]phenoxy]-1,1-difluoropropane-1-sulfonate;tris(2-[4-[[4-(4,4-dimethyl-1,3-dioxolan-2-yl)phenyl]-phenylsulfonio]phenoxy]-1,1-difluoropropane-1-sulfonate).

What is the SMILES notation for 2-[4-[[4-(4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]dioxol-2-yl)phenyl]-phenylsulfonio]phenoxy]-1,1-difluoropropane-1-sulfonate;2-[4-[[4-(5,5-difluoro-1,3-dioxan-2-yl)phenyl]-phenylsulfonio]phenoxy]-1,1-difluoropropane-1-sulfonate;tris(2-[4-[[4-(4,4-dimethyl-1,3-dioxolan-2-yl)phenyl]-phenylsulfonio]phenoxy]-1,1-difluoropropane-1-sulfonate)?

The canonical SMILES for 2-[4-[[4-(4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]dioxol-2-yl)phenyl]-phenylsulfonio]phenoxy]-1,1-difluoropropane-1-sulfonate;2-[4-[[4-(5,5-difluoro-1,3-dioxan-2-yl)phenyl]-phenylsulfonio]phenoxy]-1,1-difluoropropane-1-sulfonate;tris(2-[4-[[4-(4,4-dimethyl-1,3-dioxolan-2-yl)phenyl]-phenylsulfonio]phenoxy]-1,1-difluoropropane-1-sulfonate) is CC(Oc1ccc([S+](c2ccccc2)c2ccc(C3OC4CCCC4O3)cc2)cc1)C(F)(F)S(=O)(=O)[O-].CC(Oc1ccc([S+](c2ccccc2)c2ccc(C3OCC(C)(C)O3)cc2)cc1)C(F)(F)S(=O)(=O)[O-].CC(Oc1ccc([S+](c2ccccc2)c2ccc(C3OCC(C)(C)O3)cc2)cc1)C(F)(F)S(=O)(=O)[O-].CC(Oc1ccc([S+](c2ccccc2)c2ccc(C3OCC(C)(C)O3)cc2)cc1)C(F)(F)S(=O)(=O)[O-].CC(Oc1ccc([S+](c2ccccc2)c2ccc(C3OCC(F)(F)CO3)cc2)cc1)C(F)(F)S(=O)(=O)[O-].

What is the InChIKey of 2-[4-[[4-(4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]dioxol-2-yl)phenyl]-phenylsulfonio]phenoxy]-1,1-difluoropropane-1-sulfonate;2-[4-[[4-(5,5-difluoro-1,3-dioxan-2-yl)phenyl]-phenylsulfonio]phenoxy]-1,1-difluoropropane-1-sulfonate;tris(2-[4-[[4-(4,4-dimethyl-1,3-dioxolan-2-yl)phenyl]-phenylsulfonio]phenoxy]-1,1-difluoropropane-1-sulfonate)?

The InChIKey is AOTIGMKOWCBFOK-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H26F2O6S2.3C26H26F2O6S2.C25H22F4O6S2/c1-18(27(28,29)37(30,31)32)33-20-12-16-23(17-13-20)36(21-6-3-2-4-7-21)22-14-10-19(11-15-22)26-34-24-8-5-9-25(24)35-26;3*1-18(26(27,28)36(29,30)31)33-20-11-15-23(16-12-20)35(21-7-5-4-6-8-21)22-13-9-19(10-14-22)24-32-17-25(2,3)34-24;1-17(25(28,29)37(30,31)32)35-19-9-13-22(14-10-19)36(20-5-3-2-4-6-20)21-11-7-18(8-12-21)23-33-15-24(26,27)16-34-23/h2-4,6-7,10-18,24-26H,5,8-9H2,1H3;3*4-16,18,24H,17H2,1-3H3;2-14,17,23H,15-16H2,1H3.

What are the key properties of 2-[4-[[4-(4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]dioxol-2-yl)phenyl]-phenylsulfonio]phenoxy]-1,1-difluoropropane-1-sulfonate;2-[4-[[4-(5,5-difluoro-1,3-dioxan-2-yl)phenyl]-phenylsulfonio]phenoxy]-1,1-difluoropropane-1-sulfonate;tris(2-[4-[[4-(4,4-dimethyl-1,3-dioxolan-2-yl)phenyl]-phenylsulfonio]phenoxy]-1,1-difluoropropane-1-sulfonate)?

Where does this data come from?

All data for 2-[4-[[4-(4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]dioxol-2-yl)phenyl]-phenylsulfonio]phenoxy]-1,1-difluoropropane-1-sulfonate;2-[4-[[4-(5,5-difluoro-1,3-dioxan-2-yl)phenyl]-phenylsulfonio]phenoxy]-1,1-difluoropropane-1-sulfonate;tris(2-[4-[[4-(4,4-dimethyl-1,3-dioxolan-2-yl)phenyl]-phenylsulfonio]phenoxy]-1,1-difluoropropane-1-sulfonate) is sourced from PubChem (CID 157182762), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).