2-(3-benzylsulfonyl-5-nitrophenyl)furan

C17H13NO5S — CID 168527895

IUPAC2-(3-benzylsulfonyl-5-nitrophenyl)furan
SMILESO=[N+]([O-])c1cc(-c2ccco2)cc(S(=O)(=O)Cc2ccccc2)c1
InChIInChI=1S/C17H13NO5S/c19-18(20)15-9-14(17-7-4-8-23-17)10-16(11-15)24(21,22)12-13-5-2-1-3-6-13/h1-11H,12H2
InChIKeyFKUAFBGKYVXKPZ-UHFFFAOYSA-N
MW343.36 g/mol
LogP3.83
Rot. Bonds5

About 2-(3-benzylsulfonyl-5-nitrophenyl)furan

2-(3-benzylsulfonyl-5-nitrophenyl)furan (PubChem CID 168527895) has the molecular formula C17H13NO5S and a molecular weight of 343.36 g/mol. Its IUPAC name is 2-(3-benzylsulfonyl-5-nitrophenyl)furan.

Molecular Properties

Compound Name2-(3-benzylsulfonyl-5-nitrophenyl)furan
PubChem CID168527895
Molecular FormulaC17H13NO5S
Molecular Weight343.36 g/mol
Exact Mass343.05
IUPAC Name2-(3-benzylsulfonyl-5-nitrophenyl)furan
SMILESO=[N+]([O-])c1cc(-c2ccco2)cc(S(=O)(=O)Cc2ccccc2)c1
InChIInChI=1S/C17H13NO5S/c19-18(20)15-9-14(17-7-4-8-23-17)10-16(11-15)24(21,22)12-13-5-2-1-3-6-13/h1-11H,12H2
InChIKeyFKUAFBGKYVXKPZ-UHFFFAOYSA-N
XLogP3.83
TPSA90.42 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.36
LogP ≤ 53.83
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

3-benzylsulfonyl-5-nitroaniline
CID 25219480
(3-benzylsulfonyl-5-nitrophenyl)thiourea
CID 169359199
2-benzylsulfanyl-6-benzylsulfonyl-4-nitrobenzamide
CID 10670857
2-[3-(2,3-dihydro-1H-inden-5-yloxy)-5-nitrophenyl]furan
CID 168526840
1-(4-fluorophenyl)-3-[(4-nitrophenyl)sulfonylmethyl]benzene
CID 162171158
methyl 4-(3-benzylsulfonyl-5-nitroanilino)-1-(2-hydroxyethyl)-5-oxo-2H-pyrrole-3-carboxylate
CID 168562794
1-methyl-4-[(4-nitrophenyl)methylsulfonyl]benzene
CID 800082
N-benzyl-3,5-dinitro-N-phenylbenzenesulfonamide
CID 23206295
2-[3-nitro-5-[3-(trifluoromethyl)phenoxy]phenyl]furan
CID 168527468
4-benzylsulfonyl-2-(4-methoxyphenyl)-6-nitro-1H-indole
CID 11101899
4-benzylsulfonyl-2-methylaniline
CID 81182009
4-(furan-2-yl)-2-nitrophenol
CID 53221595

Frequently Asked Questions

What is the IUPAC name of 2-(3-benzylsulfonyl-5-nitrophenyl)furan?
The IUPAC name of 2-(3-benzylsulfonyl-5-nitrophenyl)furan (CID 168527895) is 2-(3-benzylsulfonyl-5-nitrophenyl)furan.
What is the SMILES notation for 2-(3-benzylsulfonyl-5-nitrophenyl)furan?
The canonical SMILES for 2-(3-benzylsulfonyl-5-nitrophenyl)furan is O=[N+]([O-])c1cc(-c2ccco2)cc(S(=O)(=O)Cc2ccccc2)c1.
What is the InChIKey of 2-(3-benzylsulfonyl-5-nitrophenyl)furan?
The InChIKey is FKUAFBGKYVXKPZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H13NO5S/c19-18(20)15-9-14(17-7-4-8-23-17)10-16(11-15)24(21,22)12-13-5-2-1-3-6-13/h1-11H,12H2.
What are the key properties of 2-(3-benzylsulfonyl-5-nitrophenyl)furan?
2-(3-benzylsulfonyl-5-nitrophenyl)furan has a molecular weight of 343.36 g/mol, XLogP of 3.83, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-benzylsulfonyl-5-nitrophenyl)furan is sourced from PubChem (CID 168527895), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).