[(R)-fluoro-[2-[2,3,5,6-tetrafluoro-4-[(2S)-2-methylbutyl]phenoxy]carbonyl-1-benzothiophen-5-yl]methyl]phosphonic acid

C21H18F5O5PS — CID 178108729

About [(R)-fluoro-[2-[2,3,5,6-tetrafluoro-4-[(2S)-2-methylbutyl]phenoxy]carbonyl-1-benzothiophen-5-yl]methyl]phosphonic acid

[(R)-fluoro-[2-[2,3,5,6-tetrafluoro-4-[(2S)-2-methylbutyl]phenoxy]carbonyl-1-benzothiophen-5-yl]methyl]phosphonic acid (PubChem CID 178108729) has the molecular formula C21H18F5O5PS and a molecular weight of 508.40 g/mol. Its IUPAC name is [(R)-fluoro-[2-[2,3,5,6-tetrafluoro-4-[(2S)-2-methylbutyl]phenoxy]carbonyl-1-benzothiophen-5-yl]methyl]phosphonic acid.

Molecular Properties

• Compound Name: [(R)-fluoro-[2-[2,3,5,6-tetrafluoro-4-[(2S)-2-methylbutyl]phenoxy]carbonyl-1-benzothiophen-5-yl]methyl]phosphonic acid
• PubChem CID: 178108729
• Molecular Formula: C21H18F5O5PS
• Molecular Weight: 508.40 g/mol
• Exact Mass: 508.05
• IUPAC Name: [(R)-fluoro-[2-[2,3,5,6-tetrafluoro-4-[(2S)-2-methylbutyl]phenoxy]carbonyl-1-benzothiophen-5-yl]methyl]phosphonic acid
• SMILES: CC[C@H](C)Cc1c(F)c(F)c(OC(=O)c2cc3cc([C@H](F)P(=O)(O)O)ccc3s2)c(F)c1F
• InChI: InChI=1S/C21H18F5O5PS/c1-3-9(2)6-12-15(22)17(24)19(18(25)16(12)23)31-21(27)14-8-11-7-10(4-5-13(11)33-14)20(26)32(28,29)30/h4-5,7-9,20H,3,6H2,1-2H3,(H2,28,29,30)/t9-,20+/m0/s1
• InChIKey: OMURZAXLGATIFB-GWNMQOMSSA-N
• XLogP: 6.41
• TPSA: 83.83 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 7
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	508.40
LogP ≤ 5	6.41
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [(R)-fluoro-[2-[2,3,5,6-tetrafluoro-4-[(2S)-2-methylbutyl]phenoxy]carbonyl-1-benzothiophen-5-yl]methyl]phosphonic acid?

The IUPAC name of [(R)-fluoro-[2-[2,3,5,6-tetrafluoro-4-[(2S)-2-methylbutyl]phenoxy]carbonyl-1-benzothiophen-5-yl]methyl]phosphonic acid (CID 178108729) is [(R)-fluoro-[2-[2,3,5,6-tetrafluoro-4-[(2S)-2-methylbutyl]phenoxy]carbonyl-1-benzothiophen-5-yl]methyl]phosphonic acid.

What is the SMILES notation for [(R)-fluoro-[2-[2,3,5,6-tetrafluoro-4-[(2S)-2-methylbutyl]phenoxy]carbonyl-1-benzothiophen-5-yl]methyl]phosphonic acid?

The canonical SMILES for [(R)-fluoro-[2-[2,3,5,6-tetrafluoro-4-[(2S)-2-methylbutyl]phenoxy]carbonyl-1-benzothiophen-5-yl]methyl]phosphonic acid is CC[C@H](C)Cc1c(F)c(F)c(OC(=O)c2cc3cc([C@H](F)P(=O)(O)O)ccc3s2)c(F)c1F.

What is the InChIKey of [(R)-fluoro-[2-[2,3,5,6-tetrafluoro-4-[(2S)-2-methylbutyl]phenoxy]carbonyl-1-benzothiophen-5-yl]methyl]phosphonic acid?

The InChIKey is OMURZAXLGATIFB-GWNMQOMSSA-N. The full InChI is InChI=1S/C21H18F5O5PS/c1-3-9(2)6-12-15(22)17(24)19(18(25)16(12)23)31-21(27)14-8-11-7-10(4-5-13(11)33-14)20(26)32(28,29)30/h4-5,7-9,20H,3,6H2,1-2H3,(H2,28,29,30)/t9-,20+/m0/s1.

What are the key properties of [(R)-fluoro-[2-[2,3,5,6-tetrafluoro-4-[(2S)-2-methylbutyl]phenoxy]carbonyl-1-benzothiophen-5-yl]methyl]phosphonic acid?

[(R)-fluoro-[2-[2,3,5,6-tetrafluoro-4-[(2S)-2-methylbutyl]phenoxy]carbonyl-1-benzothiophen-5-yl]methyl]phosphonic acid has a molecular weight of 508.40 g/mol, XLogP of 6.41, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for [(R)-fluoro-[2-[2,3,5,6-tetrafluoro-4-[(2S)-2-methylbutyl]phenoxy]carbonyl-1-benzothiophen-5-yl]methyl]phosphonic acid is sourced from PubChem (CID 178108729), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).