5-fluoro-N-[4-fluoro-3,3-bis[fluoro(hydroxy)methyl]-4-hydroxy-2-(trifluoromethyl)butyl]thiophene-2-sulfonamide

C11H12F7NO5S2 — CID 87872564

IUPAC5-fluoro-N-[4-fluoro-3,3-bis[fluoro(hydroxy)methyl]-4-hydroxy-2-(trifluoromethyl)butyl]thiophene-2-sulfonamide
SMILESO=S(=O)(NCC(C(F)(F)F)C(C(O)F)(C(O)F)C(O)F)c1ccc(F)s1
InChIInChI=1S/C11H12F7NO5S2/c12-5-1-2-6(25-5)26(23,24)19-3-4(11(16,17)18)10(7(13)20,8(14)21)9(15)22/h1-2,4,7-9,19-22H,3H2
InChIKeyLWTORQUDNHRYLR-UHFFFAOYSA-N
MW435.34 g/mol
LogP1.19
Rot. Bonds8

About 5-fluoro-N-[4-fluoro-3,3-bis[fluoro(hydroxy)methyl]-4-hydroxy-2-(trifluoromethyl)butyl]thiophene-2-sulfonamide

5-fluoro-N-[4-fluoro-3,3-bis[fluoro(hydroxy)methyl]-4-hydroxy-2-(trifluoromethyl)butyl]thiophene-2-sulfonamide (PubChem CID 87872564) has the molecular formula C11H12F7NO5S2 and a molecular weight of 435.34 g/mol. Its IUPAC name is 5-fluoro-N-[4-fluoro-3,3-bis[fluoro(hydroxy)methyl]-4-hydroxy-2-(trifluoromethyl)butyl]thiophene-2-sulfonamide.

Molecular Properties

Compound Name5-fluoro-N-[4-fluoro-3,3-bis[fluoro(hydroxy)methyl]-4-hydroxy-2-(trifluoromethyl)butyl]thiophene-2-sulfonamide
PubChem CID87872564
Molecular FormulaC11H12F7NO5S2
Molecular Weight435.34 g/mol
Exact Mass435.00
IUPAC Name5-fluoro-N-[4-fluoro-3,3-bis[fluoro(hydroxy)methyl]-4-hydroxy-2-(trifluoromethyl)butyl]thiophene-2-sulfonamide
SMILESO=S(=O)(NCC(C(F)(F)F)C(C(O)F)(C(O)F)C(O)F)c1ccc(F)s1
InChIInChI=1S/C11H12F7NO5S2/c12-5-1-2-6(25-5)26(23,24)19-3-4(11(16,17)18)10(7(13)20,8(14)21)9(15)22/h1-2,4,7-9,19-22H,3H2
InChIKeyLWTORQUDNHRYLR-UHFFFAOYSA-N
XLogP1.19
TPSA106.86 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500435.34
LogP ≤ 51.19
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 5-fluoro-N-[4-fluoro-3,3-bis[fluoro(hydroxy)methyl]-4-hydroxy-2-(trifluoromethyl)butyl]thiophene-2-sulfonamide?
The IUPAC name of 5-fluoro-N-[4-fluoro-3,3-bis[fluoro(hydroxy)methyl]-4-hydroxy-2-(trifluoromethyl)butyl]thiophene-2-sulfonamide (CID 87872564) is 5-fluoro-N-[4-fluoro-3,3-bis[fluoro(hydroxy)methyl]-4-hydroxy-2-(trifluoromethyl)butyl]thiophene-2-sulfonamide.
What is the SMILES notation for 5-fluoro-N-[4-fluoro-3,3-bis[fluoro(hydroxy)methyl]-4-hydroxy-2-(trifluoromethyl)butyl]thiophene-2-sulfonamide?
The canonical SMILES for 5-fluoro-N-[4-fluoro-3,3-bis[fluoro(hydroxy)methyl]-4-hydroxy-2-(trifluoromethyl)butyl]thiophene-2-sulfonamide is O=S(=O)(NCC(C(F)(F)F)C(C(O)F)(C(O)F)C(O)F)c1ccc(F)s1.
What is the InChIKey of 5-fluoro-N-[4-fluoro-3,3-bis[fluoro(hydroxy)methyl]-4-hydroxy-2-(trifluoromethyl)butyl]thiophene-2-sulfonamide?
The InChIKey is LWTORQUDNHRYLR-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12F7NO5S2/c12-5-1-2-6(25-5)26(23,24)19-3-4(11(16,17)18)10(7(13)20,8(14)21)9(15)22/h1-2,4,7-9,19-22H,3H2.
What are the key properties of 5-fluoro-N-[4-fluoro-3,3-bis[fluoro(hydroxy)methyl]-4-hydroxy-2-(trifluoromethyl)butyl]thiophene-2-sulfonamide?
5-fluoro-N-[4-fluoro-3,3-bis[fluoro(hydroxy)methyl]-4-hydroxy-2-(trifluoromethyl)butyl]thiophene-2-sulfonamide has a molecular weight of 435.34 g/mol, XLogP of 1.19, 8 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-fluoro-N-[4-fluoro-3,3-bis[fluoro(hydroxy)methyl]-4-hydroxy-2-(trifluoromethyl)butyl]thiophene-2-sulfonamide is sourced from PubChem (CID 87872564), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).