2-[2,4,5,7-tetrafluoro-3-(2-nitro-4-propan-2-yloxyphenyl)sulfonyloxy-6-oxoxanthen-9-yl]benzoic acid

C29H17F4NO10S — CID 102075439

IUPAC2-[2,4,5,7-tetrafluoro-3-(2-nitro-4-propan-2-yloxyphenyl)sulfonyloxy-6-oxoxanthen-9-yl]benzoic acid
SMILESCC(C)Oc1ccc(S(=O)(=O)Oc2c(F)cc3c(-c4ccccc4C(=O)O)c4cc(F)c(=O)c(F)c-4oc3c2F)c([N+](=O)[O-])c1
InChIInChI=1S/C29H17F4NO10S/c1-12(2)42-13-7-8-21(20(9-13)34(38)39)45(40,41)44-28-19(31)11-17-22(14-5-3-4-6-15(14)29(36)37)16-10-18(30)25(35)23(32)26(16)43-27(17)24(28)33/h3-12H,1-2H3,(H,36,37)
InChIKeyROABLCVALOUOSO-UHFFFAOYSA-N
MW647.51 g/mol
LogP6.28
Rot. Bonds8

About 2-[2,4,5,7-tetrafluoro-3-(2-nitro-4-propan-2-yloxyphenyl)sulfonyloxy-6-oxoxanthen-9-yl]benzoic acid

2-[2,4,5,7-tetrafluoro-3-(2-nitro-4-propan-2-yloxyphenyl)sulfonyloxy-6-oxoxanthen-9-yl]benzoic acid (PubChem CID 102075439) has the molecular formula C29H17F4NO10S and a molecular weight of 647.51 g/mol. Its IUPAC name is 2-[2,4,5,7-tetrafluoro-3-(2-nitro-4-propan-2-yloxyphenyl)sulfonyloxy-6-oxoxanthen-9-yl]benzoic acid.

Molecular Properties

Compound Name2-[2,4,5,7-tetrafluoro-3-(2-nitro-4-propan-2-yloxyphenyl)sulfonyloxy-6-oxoxanthen-9-yl]benzoic acid
PubChem CID102075439
Molecular FormulaC29H17F4NO10S
Molecular Weight647.51 g/mol
Exact Mass647.05
IUPAC Name2-[2,4,5,7-tetrafluoro-3-(2-nitro-4-propan-2-yloxyphenyl)sulfonyloxy-6-oxoxanthen-9-yl]benzoic acid
SMILESCC(C)Oc1ccc(S(=O)(=O)Oc2c(F)cc3c(-c4ccccc4C(=O)O)c4cc(F)c(=O)c(F)c-4oc3c2F)c([N+](=O)[O-])c1
InChIInChI=1S/C29H17F4NO10S/c1-12(2)42-13-7-8-21(20(9-13)34(38)39)45(40,41)44-28-19(31)11-17-22(14-5-3-4-6-15(14)29(36)37)16-10-18(30)25(35)23(32)26(16)43-27(17)24(28)33/h3-12H,1-2H3,(H,36,37)
InChIKeyROABLCVALOUOSO-UHFFFAOYSA-N
XLogP6.28
TPSA163.25 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500647.51
LogP ≤ 56.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

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Related Compounds

3-fluoro-2-(2-nitro-4-propan-2-yloxyphenyl)sulfanylphenol
CID 18687703
(4-benzoylphenyl) 4-chloro-2-nitrobenzenesulfonate
CID 52567564
2-nitro-4-propan-2-yloxyphenol
CID 11820026
(4-propan-2-yloxyphenyl) 4-amino-3-nitrobenzenesulfonate
CID 23347881
5-propan-2-yloxy-2-(2,4,5-trifluorophenyl)benzoic acid
CID 172651642
1-methyl-2-nitro-4-propan-2-yloxybenzene
CID 68969048
2,4,5,7-tetrabromo-9-(2-carboxyphenyl)-6-oxoxanthen-3-olate;2,4,5-tribromo-6-hydroxy-7-nitroxanthen-3-one;benzoate
CID 163473996
(2,4,6-tribromophenyl) 2-nitrobenzenesulfonate
CID 138994821
2-fluoro-5-(2-methoxyphenyl)-3-nitrobenzoic acid
CID 171121619
2-fluoro-3-(5-propan-2-yloxy-3-pyridinyl)benzoic acid
CID 107957496
2-(benzenesulfonyl)-5-propan-2-yloxyphenol
CID 22133617
3-nitro-2-(trifluoromethylsulfonyloxy)benzoic acid
CID 151161089

Frequently Asked Questions

What is the IUPAC name of 2-[2,4,5,7-tetrafluoro-3-(2-nitro-4-propan-2-yloxyphenyl)sulfonyloxy-6-oxoxanthen-9-yl]benzoic acid?
The IUPAC name of 2-[2,4,5,7-tetrafluoro-3-(2-nitro-4-propan-2-yloxyphenyl)sulfonyloxy-6-oxoxanthen-9-yl]benzoic acid (CID 102075439) is 2-[2,4,5,7-tetrafluoro-3-(2-nitro-4-propan-2-yloxyphenyl)sulfonyloxy-6-oxoxanthen-9-yl]benzoic acid.
What is the SMILES notation for 2-[2,4,5,7-tetrafluoro-3-(2-nitro-4-propan-2-yloxyphenyl)sulfonyloxy-6-oxoxanthen-9-yl]benzoic acid?
The canonical SMILES for 2-[2,4,5,7-tetrafluoro-3-(2-nitro-4-propan-2-yloxyphenyl)sulfonyloxy-6-oxoxanthen-9-yl]benzoic acid is CC(C)Oc1ccc(S(=O)(=O)Oc2c(F)cc3c(-c4ccccc4C(=O)O)c4cc(F)c(=O)c(F)c-4oc3c2F)c([N+](=O)[O-])c1.
What is the InChIKey of 2-[2,4,5,7-tetrafluoro-3-(2-nitro-4-propan-2-yloxyphenyl)sulfonyloxy-6-oxoxanthen-9-yl]benzoic acid?
The InChIKey is ROABLCVALOUOSO-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H17F4NO10S/c1-12(2)42-13-7-8-21(20(9-13)34(38)39)45(40,41)44-28-19(31)11-17-22(14-5-3-4-6-15(14)29(36)37)16-10-18(30)25(35)23(32)26(16)43-27(17)24(28)33/h3-12H,1-2H3,(H,36,37).
What are the key properties of 2-[2,4,5,7-tetrafluoro-3-(2-nitro-4-propan-2-yloxyphenyl)sulfonyloxy-6-oxoxanthen-9-yl]benzoic acid?
2-[2,4,5,7-tetrafluoro-3-(2-nitro-4-propan-2-yloxyphenyl)sulfonyloxy-6-oxoxanthen-9-yl]benzoic acid has a molecular weight of 647.51 g/mol, XLogP of 6.28, 8 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2,4,5,7-tetrafluoro-3-(2-nitro-4-propan-2-yloxyphenyl)sulfonyloxy-6-oxoxanthen-9-yl]benzoic acid is sourced from PubChem (CID 102075439), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).