2-anilino-1,1-difluoro-2-oxoethanesulfonyl fluoride;1,1,1-trifluoro-3-(2-phenyl-1,3-dioxolan-2-yl)propan-2-ol;[1,1,1-trifluoro-3-(2-phenyl-1,3-dioxolan-2-yl)propan-2-yl] 2-anilino-1,1-difluoro-2-oxoethanesulfonate

C40H37F11N2O12S2 — CID 164950906

IUPAC2-anilino-1,1-difluoro-2-oxoethanesulfonyl fluoride;1,1,1-trifluoro-3-(2-phenyl-1,3-dioxolan-2-yl)propan-2-ol;[1,1,1-trifluoro-3-(2-phenyl-1,3-dioxolan-2-yl)propan-2-yl] 2-anilino-1,1-difluoro-2-oxoethanesulfonate
SMILESO=C(Nc1ccccc1)C(F)(F)S(=O)(=O)F.O=C(Nc1ccccc1)C(F)(F)S(=O)(=O)OC(CC1(c2ccccc2)OCCO1)C(F)(F)F.OC(CC1(c2ccccc2)OCCO1)C(F)(F)F
InChIInChI=1S/C20H18F5NO6S.C12H13F3O3.C8H6F3NO3S/c21-19(22,23)16(13-18(30-11-12-31-18)14-7-3-1-4-8-14)32-33(28,29)20(24,25)17(27)26-15-9-5-2-6-10-15;13-12(14,15)10(16)8-11(17-6-7-18-11)9-4-2-1-3-5-9;9-8(10,16(11,14)15)7(13)12-6-4-2-1-3-5-6/h1-10,16H,11-13H2,(H,26,27);1-5,10,16H,6-8H2;1-5H,(H,12,13)
InChIKeyAMZMMXBFVDNJTO-UHFFFAOYSA-N
MW1010.85 g/mol
LogP7.50
Rot. Bonds14

About 2-anilino-1,1-difluoro-2-oxoethanesulfonyl fluoride;1,1,1-trifluoro-3-(2-phenyl-1,3-dioxolan-2-yl)propan-2-ol;[1,1,1-trifluoro-3-(2-phenyl-1,3-dioxolan-2-yl)propan-2-yl] 2-anilino-1,1-difluoro-2-oxoethanesulfonate

2-anilino-1,1-difluoro-2-oxoethanesulfonyl fluoride;1,1,1-trifluoro-3-(2-phenyl-1,3-dioxolan-2-yl)propan-2-ol;[1,1,1-trifluoro-3-(2-phenyl-1,3-dioxolan-2-yl)propan-2-yl] 2-anilino-1,1-difluoro-2-oxoethanesulfonate (PubChem CID 164950906) has the molecular formula C40H37F11N2O12S2 and a molecular weight of 1010.85 g/mol. Its IUPAC name is 2-anilino-1,1-difluoro-2-oxoethanesulfonyl fluoride;1,1,1-trifluoro-3-(2-phenyl-1,3-dioxolan-2-yl)propan-2-ol;[1,1,1-trifluoro-3-(2-phenyl-1,3-dioxolan-2-yl)propan-2-yl] 2-anilino-1,1-difluoro-2-oxoethanesulfonate.

Molecular Properties

Compound Name2-anilino-1,1-difluoro-2-oxoethanesulfonyl fluoride;1,1,1-trifluoro-3-(2-phenyl-1,3-dioxolan-2-yl)propan-2-ol;[1,1,1-trifluoro-3-(2-phenyl-1,3-dioxolan-2-yl)propan-2-yl] 2-anilino-1,1-difluoro-2-oxoethanesulfonate
PubChem CID164950906
Molecular FormulaC40H37F11N2O12S2
Molecular Weight1010.85 g/mol
Exact Mass1010.16
IUPAC Name2-anilino-1,1-difluoro-2-oxoethanesulfonyl fluoride;1,1,1-trifluoro-3-(2-phenyl-1,3-dioxolan-2-yl)propan-2-ol;[1,1,1-trifluoro-3-(2-phenyl-1,3-dioxolan-2-yl)propan-2-yl] 2-anilino-1,1-difluoro-2-oxoethanesulfonate
SMILESO=C(Nc1ccccc1)C(F)(F)S(=O)(=O)F.O=C(Nc1ccccc1)C(F)(F)S(=O)(=O)OC(CC1(c2ccccc2)OCCO1)C(F)(F)F.OC(CC1(c2ccccc2)OCCO1)C(F)(F)F
InChIInChI=1S/C20H18F5NO6S.C12H13F3O3.C8H6F3NO3S/c21-19(22,23)16(13-18(30-11-12-31-18)14-7-3-1-4-8-14)32-33(28,29)20(24,25)17(27)26-15-9-5-2-6-10-15;13-12(14,15)10(16)8-11(17-6-7-18-11)9-4-2-1-3-5-9;9-8(10,16(11,14)15)7(13)12-6-4-2-1-3-5-6/h1-10,16H,11-13H2,(H,26,27);1-5,10,16H,6-8H2;1-5H,(H,12,13)
InChIKeyAMZMMXBFVDNJTO-UHFFFAOYSA-N
XLogP7.50
TPSA192.86 Ų
H-Bond Donors3
H-Bond Acceptors12
Rotatable Bonds14
Heavy Atoms67
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001010.85
LogP ≤ 57.50
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

Analyze 2-anilino-1,1-difluoro-2-oxoethanesulfonyl fluoride;1,1,1-trifluoro-3-(2-phenyl-1,3-dioxolan-2-yl)propan-2-ol;[1,1,1-trifluoro-3-(2-phenyl-1,3-dioxolan-2-yl)propan-2-yl] 2-anilino-1,1-difluoro-2-oxoethanesulfonate with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-anilino-1,1-difluoro-2-oxoethanesulfonyl fluoride;1,1,1-trifluoro-3-(2-phenyl-1,3-dioxolan-2-yl)propan-2-ol;[1,1,1-trifluoro-3-(2-phenyl-1,3-dioxolan-2-yl)propan-2-yl] 2-anilino-1,1-difluoro-2-oxoethanesulfonate?
The IUPAC name of 2-anilino-1,1-difluoro-2-oxoethanesulfonyl fluoride;1,1,1-trifluoro-3-(2-phenyl-1,3-dioxolan-2-yl)propan-2-ol;[1,1,1-trifluoro-3-(2-phenyl-1,3-dioxolan-2-yl)propan-2-yl] 2-anilino-1,1-difluoro-2-oxoethanesulfonate (CID 164950906) is 2-anilino-1,1-difluoro-2-oxoethanesulfonyl fluoride;1,1,1-trifluoro-3-(2-phenyl-1,3-dioxolan-2-yl)propan-2-ol;[1,1,1-trifluoro-3-(2-phenyl-1,3-dioxolan-2-yl)propan-2-yl] 2-anilino-1,1-difluoro-2-oxoethanesulfonate.
What is the SMILES notation for 2-anilino-1,1-difluoro-2-oxoethanesulfonyl fluoride;1,1,1-trifluoro-3-(2-phenyl-1,3-dioxolan-2-yl)propan-2-ol;[1,1,1-trifluoro-3-(2-phenyl-1,3-dioxolan-2-yl)propan-2-yl] 2-anilino-1,1-difluoro-2-oxoethanesulfonate?
The canonical SMILES for 2-anilino-1,1-difluoro-2-oxoethanesulfonyl fluoride;1,1,1-trifluoro-3-(2-phenyl-1,3-dioxolan-2-yl)propan-2-ol;[1,1,1-trifluoro-3-(2-phenyl-1,3-dioxolan-2-yl)propan-2-yl] 2-anilino-1,1-difluoro-2-oxoethanesulfonate is O=C(Nc1ccccc1)C(F)(F)S(=O)(=O)F.O=C(Nc1ccccc1)C(F)(F)S(=O)(=O)OC(CC1(c2ccccc2)OCCO1)C(F)(F)F.OC(CC1(c2ccccc2)OCCO1)C(F)(F)F.
What is the InChIKey of 2-anilino-1,1-difluoro-2-oxoethanesulfonyl fluoride;1,1,1-trifluoro-3-(2-phenyl-1,3-dioxolan-2-yl)propan-2-ol;[1,1,1-trifluoro-3-(2-phenyl-1,3-dioxolan-2-yl)propan-2-yl] 2-anilino-1,1-difluoro-2-oxoethanesulfonate?
The InChIKey is AMZMMXBFVDNJTO-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18F5NO6S.C12H13F3O3.C8H6F3NO3S/c21-19(22,23)16(13-18(30-11-12-31-18)14-7-3-1-4-8-14)32-33(28,29)20(24,25)17(27)26-15-9-5-2-6-10-15;13-12(14,15)10(16)8-11(17-6-7-18-11)9-4-2-1-3-5-9;9-8(10,16(11,14)15)7(13)12-6-4-2-1-3-5-6/h1-10,16H,11-13H2,(H,26,27);1-5,10,16H,6-8H2;1-5H,(H,12,13).
What are the key properties of 2-anilino-1,1-difluoro-2-oxoethanesulfonyl fluoride;1,1,1-trifluoro-3-(2-phenyl-1,3-dioxolan-2-yl)propan-2-ol;[1,1,1-trifluoro-3-(2-phenyl-1,3-dioxolan-2-yl)propan-2-yl] 2-anilino-1,1-difluoro-2-oxoethanesulfonate?
2-anilino-1,1-difluoro-2-oxoethanesulfonyl fluoride;1,1,1-trifluoro-3-(2-phenyl-1,3-dioxolan-2-yl)propan-2-ol;[1,1,1-trifluoro-3-(2-phenyl-1,3-dioxolan-2-yl)propan-2-yl] 2-anilino-1,1-difluoro-2-oxoethanesulfonate has a molecular weight of 1010.85 g/mol, XLogP of 7.50, 14 rotatable bonds, 3 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 2-anilino-1,1-difluoro-2-oxoethanesulfonyl fluoride;1,1,1-trifluoro-3-(2-phenyl-1,3-dioxolan-2-yl)propan-2-ol;[1,1,1-trifluoro-3-(2-phenyl-1,3-dioxolan-2-yl)propan-2-yl] 2-anilino-1,1-difluoro-2-oxoethanesulfonate is sourced from PubChem (CID 164950906), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).