1-[(2S)-4-nitrooxybutan-2-yl]oxycarbonyloxyethyl 8-methyl-6-(pentafluoro-λ6-sulfanyl)-2-(trifluoromethyl)-2H-chromene-3-carboxylate

C19H19F8NO9S — CID 155657636

About 1-[(2S)-4-nitrooxybutan-2-yl]oxycarbonyloxyethyl 8-methyl-6-(pentafluoro-λ6-sulfanyl)-2-(trifluoromethyl)-2H-chromene-3-carboxylate

1-[(2S)-4-nitrooxybutan-2-yl]oxycarbonyloxyethyl 8-methyl-6-(pentafluoro-λ6-sulfanyl)-2-(trifluoromethyl)-2H-chromene-3-carboxylate (PubChem CID 155657636) has the molecular formula C19H19F8NO9S and a molecular weight of 589.41 g/mol. Its IUPAC name is 1-[(2S)-4-nitrooxybutan-2-yl]oxycarbonyloxyethyl 8-methyl-6-(pentafluoro-λ6-sulfanyl)-2-(trifluoromethyl)-2H-chromene-3-carboxylate.

Molecular Properties

• Compound Name: 1-[(2S)-4-nitrooxybutan-2-yl]oxycarbonyloxyethyl 8-methyl-6-(pentafluoro-λ6-sulfanyl)-2-(trifluoromethyl)-2H-chromene-3-carboxylate
• PubChem CID: 155657636
• Molecular Formula: C19H19F8NO9S
• Molecular Weight: 589.41 g/mol
• Exact Mass: 589.07
• IUPAC Name: 1-[(2S)-4-nitrooxybutan-2-yl]oxycarbonyloxyethyl 8-methyl-6-(pentafluoro-λ6-sulfanyl)-2-(trifluoromethyl)-2H-chromene-3-carboxylate
• SMILES: Cc1cc(S(F)(F)(F)(F)F)cc2c1OC(C(F)(F)F)C(C(=O)OC(C)OC(=O)O[C@@H](C)CCO[N+](=O)[O-])=C2
• InChI: InChI=1S/C19H19F8NO9S/c1-9-6-13(38(23,24,25,26)27)7-12-8-14(16(19(20,21)22)37-15(9)12)17(29)35-11(3)36-18(30)34-10(2)4-5-33-28(31)32/h6-8,10-11,16H,4-5H2,1-3H3/t10-,11?,16?/m0/s1
• InChIKey: WOXGUCHXXFAHGM-SGWRBKMISA-N
• XLogP: 6.39
• TPSA: 123.43 Ų
• H-Bond Acceptors: 9
• Rotatable Bonds: 9
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	589.41
LogP ≤ 5	6.39
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 1-[(2S)-4-nitrooxybutan-2-yl]oxycarbonyloxyethyl 8-methyl-6-(pentafluoro-λ6-sulfanyl)-2-(trifluoromethyl)-2H-chromene-3-carboxylate?

The IUPAC name of 1-[(2S)-4-nitrooxybutan-2-yl]oxycarbonyloxyethyl 8-methyl-6-(pentafluoro-λ6-sulfanyl)-2-(trifluoromethyl)-2H-chromene-3-carboxylate (CID 155657636) is 1-[(2S)-4-nitrooxybutan-2-yl]oxycarbonyloxyethyl 8-methyl-6-(pentafluoro-λ6-sulfanyl)-2-(trifluoromethyl)-2H-chromene-3-carboxylate.

What is the SMILES notation for 1-[(2S)-4-nitrooxybutan-2-yl]oxycarbonyloxyethyl 8-methyl-6-(pentafluoro-λ6-sulfanyl)-2-(trifluoromethyl)-2H-chromene-3-carboxylate?

The canonical SMILES for 1-[(2S)-4-nitrooxybutan-2-yl]oxycarbonyloxyethyl 8-methyl-6-(pentafluoro-λ6-sulfanyl)-2-(trifluoromethyl)-2H-chromene-3-carboxylate is Cc1cc(S(F)(F)(F)(F)F)cc2c1OC(C(F)(F)F)C(C(=O)OC(C)OC(=O)O[C@@H](C)CCO[N+](=O)[O-])=C2.

What is the InChIKey of 1-[(2S)-4-nitrooxybutan-2-yl]oxycarbonyloxyethyl 8-methyl-6-(pentafluoro-λ6-sulfanyl)-2-(trifluoromethyl)-2H-chromene-3-carboxylate?

The InChIKey is WOXGUCHXXFAHGM-SGWRBKMISA-N. The full InChI is InChI=1S/C19H19F8NO9S/c1-9-6-13(38(23,24,25,26)27)7-12-8-14(16(19(20,21)22)37-15(9)12)17(29)35-11(3)36-18(30)34-10(2)4-5-33-28(31)32/h6-8,10-11,16H,4-5H2,1-3H3/t10-,11?,16?/m0/s1.

What are the key properties of 1-[(2S)-4-nitrooxybutan-2-yl]oxycarbonyloxyethyl 8-methyl-6-(pentafluoro-λ6-sulfanyl)-2-(trifluoromethyl)-2H-chromene-3-carboxylate?

1-[(2S)-4-nitrooxybutan-2-yl]oxycarbonyloxyethyl 8-methyl-6-(pentafluoro-λ6-sulfanyl)-2-(trifluoromethyl)-2H-chromene-3-carboxylate has a molecular weight of 589.41 g/mol, XLogP of 6.39, 9 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[(2S)-4-nitrooxybutan-2-yl]oxycarbonyloxyethyl 8-methyl-6-(pentafluoro-λ6-sulfanyl)-2-(trifluoromethyl)-2H-chromene-3-carboxylate is sourced from PubChem (CID 155657636), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).