[4-(4-chloro-1,1,2,2,3,3,4,4-octafluorobutyl)sulfonyl-3-(4-nitrophenyl)-5-phenyl-2,3-dihydrofuran-2-yl]-phenylmethanone

C27H16ClF8NO6S — CID 71440412

IUPAC[4-(4-chloro-1,1,2,2,3,3,4,4-octafluorobutyl)sulfonyl-3-(4-nitrophenyl)-5-phenyl-2,3-dihydrofuran-2-yl]-phenylmethanone
SMILESO=C(c1ccccc1)C1OC(c2ccccc2)=C(S(=O)(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)Cl)C1c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C27H16ClF8NO6S/c28-26(33,34)24(29,30)25(31,32)27(35,36)44(41,42)23-19(15-11-13-18(14-12-15)37(39)40)22(20(38)16-7-3-1-4-8-16)43-21(23)17-9-5-2-6-10-17/h1-14,19,22H
InChIKeyUMHURCHQQMPJHE-UHFFFAOYSA-N
MW669.93 g/mol
LogP7.44
Rot. Bonds10

About [4-(4-chloro-1,1,2,2,3,3,4,4-octafluorobutyl)sulfonyl-3-(4-nitrophenyl)-5-phenyl-2,3-dihydrofuran-2-yl]-phenylmethanone

[4-(4-chloro-1,1,2,2,3,3,4,4-octafluorobutyl)sulfonyl-3-(4-nitrophenyl)-5-phenyl-2,3-dihydrofuran-2-yl]-phenylmethanone (PubChem CID 71440412) has the molecular formula C27H16ClF8NO6S and a molecular weight of 669.93 g/mol. Its IUPAC name is [4-(4-chloro-1,1,2,2,3,3,4,4-octafluorobutyl)sulfonyl-3-(4-nitrophenyl)-5-phenyl-2,3-dihydrofuran-2-yl]-phenylmethanone.

Molecular Properties

Compound Name[4-(4-chloro-1,1,2,2,3,3,4,4-octafluorobutyl)sulfonyl-3-(4-nitrophenyl)-5-phenyl-2,3-dihydrofuran-2-yl]-phenylmethanone
PubChem CID71440412
Molecular FormulaC27H16ClF8NO6S
Molecular Weight669.93 g/mol
Exact Mass669.03
IUPAC Name[4-(4-chloro-1,1,2,2,3,3,4,4-octafluorobutyl)sulfonyl-3-(4-nitrophenyl)-5-phenyl-2,3-dihydrofuran-2-yl]-phenylmethanone
SMILESO=C(c1ccccc1)C1OC(c2ccccc2)=C(S(=O)(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)Cl)C1c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C27H16ClF8NO6S/c28-26(33,34)24(29,30)25(31,32)27(35,36)44(41,42)23-19(15-11-13-18(14-12-15)37(39)40)22(20(38)16-7-3-1-4-8-16)43-21(23)17-9-5-2-6-10-17/h1-14,19,22H
InChIKeyUMHURCHQQMPJHE-UHFFFAOYSA-N
XLogP7.44
TPSA103.58 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500669.93
LogP ≤ 57.44
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

[(2R,3S)-4-(4-chloro-1,1,2,2,3,3,4,4-octafluorobutyl)sulfonyl-3-(4-nitrophenyl)-5-phenyl-2,3-dihydrofuran-2-yl]-phenylmethanone
CID 11216037
1-[(2S,3S)-2-benzoyl-5-methyl-3-(4-nitrophenyl)-2,3-dihydrofuran-4-yl]ethanone
CID 11484926
(4-methylphenyl)-[(2S,3R)-3-(4-nitrophenyl)oxiran-2-yl]methanone
CID 132961714
(2R,3R)-2-benzoyl-3-(4-chlorophenyl)-2,3-dihydroindeno[1,2-b]furan-4-one
CID 73332929
chloro-[chloro(difluoro)methyl]sulfanyl-difluoromethane;(4-nitrophenyl)-phenylmethanone
CID 174813783
[(2S,3R)-2-(4-nitrophenyl)oxolan-3-yl]-phenylmethanone
CID 11779363
(1R,2S,3R)-2-benzoyl-3-(4-nitrophenyl)cyclopropane-1-carbaldehyde
CID 102104980
1-nitro-4-phenylbenzene;sulfurochloridic acid
CID 23180093
(4S,5R,6S)-5-benzoyl-4-hydroxy-6-(4-nitrophenyl)-4-(trifluoromethyl)-1,3-diazinan-2-one
CID 6556815
4-benzoyl-2-methyl-5-(4-methylphenyl)-3-(4-nitrophenyl)pyrrolidine-2-carboxylic acid
CID 70864332
[(2R,3S)-3-(4-nitrophenyl)aziridin-2-yl]-(4-phenylphenyl)methanone
CID 23266933
cis-(2R,3R)-2-benzoyl-3-(4-nitrophenyl)cyclopropane-1,1-dicarbonitrile
CID 11449929

Frequently Asked Questions

What is the IUPAC name of [4-(4-chloro-1,1,2,2,3,3,4,4-octafluorobutyl)sulfonyl-3-(4-nitrophenyl)-5-phenyl-2,3-dihydrofuran-2-yl]-phenylmethanone?
The IUPAC name of [4-(4-chloro-1,1,2,2,3,3,4,4-octafluorobutyl)sulfonyl-3-(4-nitrophenyl)-5-phenyl-2,3-dihydrofuran-2-yl]-phenylmethanone (CID 71440412) is [4-(4-chloro-1,1,2,2,3,3,4,4-octafluorobutyl)sulfonyl-3-(4-nitrophenyl)-5-phenyl-2,3-dihydrofuran-2-yl]-phenylmethanone.
What is the SMILES notation for [4-(4-chloro-1,1,2,2,3,3,4,4-octafluorobutyl)sulfonyl-3-(4-nitrophenyl)-5-phenyl-2,3-dihydrofuran-2-yl]-phenylmethanone?
The canonical SMILES for [4-(4-chloro-1,1,2,2,3,3,4,4-octafluorobutyl)sulfonyl-3-(4-nitrophenyl)-5-phenyl-2,3-dihydrofuran-2-yl]-phenylmethanone is O=C(c1ccccc1)C1OC(c2ccccc2)=C(S(=O)(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)Cl)C1c1ccc([N+](=O)[O-])cc1.
What is the InChIKey of [4-(4-chloro-1,1,2,2,3,3,4,4-octafluorobutyl)sulfonyl-3-(4-nitrophenyl)-5-phenyl-2,3-dihydrofuran-2-yl]-phenylmethanone?
The InChIKey is UMHURCHQQMPJHE-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H16ClF8NO6S/c28-26(33,34)24(29,30)25(31,32)27(35,36)44(41,42)23-19(15-11-13-18(14-12-15)37(39)40)22(20(38)16-7-3-1-4-8-16)43-21(23)17-9-5-2-6-10-17/h1-14,19,22H.
What are the key properties of [4-(4-chloro-1,1,2,2,3,3,4,4-octafluorobutyl)sulfonyl-3-(4-nitrophenyl)-5-phenyl-2,3-dihydrofuran-2-yl]-phenylmethanone?
[4-(4-chloro-1,1,2,2,3,3,4,4-octafluorobutyl)sulfonyl-3-(4-nitrophenyl)-5-phenyl-2,3-dihydrofuran-2-yl]-phenylmethanone has a molecular weight of 669.93 g/mol, XLogP of 7.44, 10 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(4-chloro-1,1,2,2,3,3,4,4-octafluorobutyl)sulfonyl-3-(4-nitrophenyl)-5-phenyl-2,3-dihydrofuran-2-yl]-phenylmethanone is sourced from PubChem (CID 71440412), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).