13-[2-[[8-(ethoxymethoxy)-6-methoxy-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-7-yl]oxysulfonyl]-1,1,2,2-tetrafluoroethoxy]-12,12,13,13-tetrafluorotridecanoic acid

C32H44F8O12S — CID 59012598

IUPAC13-[2-[[8-(ethoxymethoxy)-6-methoxy-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-7-yl]oxysulfonyl]-1,1,2,2-tetrafluoroethoxy]-12,12,13,13-tetrafluorotridecanoic acid
SMILESCCOCOC1C2OC(c3ccccc3)OCC2OC(OC)C1OS(=O)(=O)C(F)(F)C(F)(F)OC(F)(F)C(F)(F)CCCCCCCCCCC(=O)O
InChIInChI=1S/C32H44F8O12S/c1-3-46-20-48-25-24-22(19-47-27(50-24)21-15-11-10-12-16-21)49-28(45-2)26(25)51-53(43,44)32(39,40)31(37,38)52-30(35,36)29(33,34)18-14-9-7-5-4-6-8-13-17-23(41)42/h10-12,15-16,22,24-28H,3-9,13-14,17-20H2,1-2H3,(H,41,42)
InChIKeyGJVXPSOGQUBUJS-UHFFFAOYSA-N
MW804.74 g/mol
LogP6.98
Rot. Bonds24

About 13-[2-[[8-(ethoxymethoxy)-6-methoxy-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-7-yl]oxysulfonyl]-1,1,2,2-tetrafluoroethoxy]-12,12,13,13-tetrafluorotridecanoic acid

13-[2-[[8-(ethoxymethoxy)-6-methoxy-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-7-yl]oxysulfonyl]-1,1,2,2-tetrafluoroethoxy]-12,12,13,13-tetrafluorotridecanoic acid (PubChem CID 59012598) has the molecular formula C32H44F8O12S and a molecular weight of 804.74 g/mol. Its IUPAC name is 13-[2-[[8-(ethoxymethoxy)-6-methoxy-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-7-yl]oxysulfonyl]-1,1,2,2-tetrafluoroethoxy]-12,12,13,13-tetrafluorotridecanoic acid.

Molecular Properties

Compound Name13-[2-[[8-(ethoxymethoxy)-6-methoxy-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-7-yl]oxysulfonyl]-1,1,2,2-tetrafluoroethoxy]-12,12,13,13-tetrafluorotridecanoic acid
PubChem CID59012598
Molecular FormulaC32H44F8O12S
Molecular Weight804.74 g/mol
Exact Mass804.24
IUPAC Name13-[2-[[8-(ethoxymethoxy)-6-methoxy-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-7-yl]oxysulfonyl]-1,1,2,2-tetrafluoroethoxy]-12,12,13,13-tetrafluorotridecanoic acid
SMILESCCOCOC1C2OC(c3ccccc3)OCC2OC(OC)C1OS(=O)(=O)C(F)(F)C(F)(F)OC(F)(F)C(F)(F)CCCCCCCCCCC(=O)O
InChIInChI=1S/C32H44F8O12S/c1-3-46-20-48-25-24-22(19-47-27(50-24)21-15-11-10-12-16-21)49-28(45-2)26(25)51-53(43,44)32(39,40)31(37,38)52-30(35,36)29(33,34)18-14-9-7-5-4-6-8-13-17-23(41)42/h10-12,15-16,22,24-28H,3-9,13-14,17-20H2,1-2H3,(H,41,42)
InChIKeyGJVXPSOGQUBUJS-UHFFFAOYSA-N
XLogP6.98
TPSA145.28 Ų
H-Bond Donors1
H-Bond Acceptors11
Rotatable Bonds24
Heavy Atoms53
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500804.74
LogP ≤ 56.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'Perfluorinated_chain', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 13-[2-[[8-(ethoxymethoxy)-6-methoxy-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-7-yl]oxysulfonyl]-1,1,2,2-tetrafluoroethoxy]-12,12,13,13-tetrafluorotridecanoic acid?
The IUPAC name of 13-[2-[[8-(ethoxymethoxy)-6-methoxy-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-7-yl]oxysulfonyl]-1,1,2,2-tetrafluoroethoxy]-12,12,13,13-tetrafluorotridecanoic acid (CID 59012598) is 13-[2-[[8-(ethoxymethoxy)-6-methoxy-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-7-yl]oxysulfonyl]-1,1,2,2-tetrafluoroethoxy]-12,12,13,13-tetrafluorotridecanoic acid.
What is the SMILES notation for 13-[2-[[8-(ethoxymethoxy)-6-methoxy-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-7-yl]oxysulfonyl]-1,1,2,2-tetrafluoroethoxy]-12,12,13,13-tetrafluorotridecanoic acid?
The canonical SMILES for 13-[2-[[8-(ethoxymethoxy)-6-methoxy-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-7-yl]oxysulfonyl]-1,1,2,2-tetrafluoroethoxy]-12,12,13,13-tetrafluorotridecanoic acid is CCOCOC1C2OC(c3ccccc3)OCC2OC(OC)C1OS(=O)(=O)C(F)(F)C(F)(F)OC(F)(F)C(F)(F)CCCCCCCCCCC(=O)O.
What is the InChIKey of 13-[2-[[8-(ethoxymethoxy)-6-methoxy-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-7-yl]oxysulfonyl]-1,1,2,2-tetrafluoroethoxy]-12,12,13,13-tetrafluorotridecanoic acid?
The InChIKey is GJVXPSOGQUBUJS-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H44F8O12S/c1-3-46-20-48-25-24-22(19-47-27(50-24)21-15-11-10-12-16-21)49-28(45-2)26(25)51-53(43,44)32(39,40)31(37,38)52-30(35,36)29(33,34)18-14-9-7-5-4-6-8-13-17-23(41)42/h10-12,15-16,22,24-28H,3-9,13-14,17-20H2,1-2H3,(H,41,42).
What are the key properties of 13-[2-[[8-(ethoxymethoxy)-6-methoxy-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-7-yl]oxysulfonyl]-1,1,2,2-tetrafluoroethoxy]-12,12,13,13-tetrafluorotridecanoic acid?
13-[2-[[8-(ethoxymethoxy)-6-methoxy-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-7-yl]oxysulfonyl]-1,1,2,2-tetrafluoroethoxy]-12,12,13,13-tetrafluorotridecanoic acid has a molecular weight of 804.74 g/mol, XLogP of 6.98, 24 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 13-[2-[[8-(ethoxymethoxy)-6-methoxy-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-7-yl]oxysulfonyl]-1,1,2,2-tetrafluoroethoxy]-12,12,13,13-tetrafluorotridecanoic acid is sourced from PubChem (CID 59012598), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).