1-[(1R,4R)-1,4-bis(methylsulfonyl)-4-(4-nitrophenyl)butyl]-4-nitrobenzene

C18H20N2O8S2 — CID 125465470

IUPAC1-[(1R,4R)-1,4-bis(methylsulfonyl)-4-(4-nitrophenyl)butyl]-4-nitrobenzene
SMILESCS(=O)(=O)[C@H](CC[C@H](c1ccc([N+](=O)[O-])cc1)S(C)(=O)=O)c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C18H20N2O8S2/c1-29(25,26)17(13-3-7-15(8-4-13)19(21)22)11-12-18(30(2,27)28)14-5-9-16(10-6-14)20(23)24/h3-10,17-18H,11-12H2,1-2H3/t17-,18-/m1/s1
InChIKeyRNHARNJGVSMCIW-QZTJIDSGSA-N
MW456.50 g/mol
LogP3.15
Rot. Bonds9

About 1-[(1R,4R)-1,4-bis(methylsulfonyl)-4-(4-nitrophenyl)butyl]-4-nitrobenzene

1-[(1R,4R)-1,4-bis(methylsulfonyl)-4-(4-nitrophenyl)butyl]-4-nitrobenzene (PubChem CID 125465470) has the molecular formula C18H20N2O8S2 and a molecular weight of 456.50 g/mol. Its IUPAC name is 1-[(1R,4R)-1,4-bis(methylsulfonyl)-4-(4-nitrophenyl)butyl]-4-nitrobenzene.

Molecular Properties

Compound Name1-[(1R,4R)-1,4-bis(methylsulfonyl)-4-(4-nitrophenyl)butyl]-4-nitrobenzene
PubChem CID125465470
Molecular FormulaC18H20N2O8S2
Molecular Weight456.50 g/mol
Exact Mass456.07
IUPAC Name1-[(1R,4R)-1,4-bis(methylsulfonyl)-4-(4-nitrophenyl)butyl]-4-nitrobenzene
SMILESCS(=O)(=O)[C@H](CC[C@H](c1ccc([N+](=O)[O-])cc1)S(C)(=O)=O)c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C18H20N2O8S2/c1-29(25,26)17(13-3-7-15(8-4-13)19(21)22)11-12-18(30(2,27)28)14-5-9-16(10-6-14)20(23)24/h3-10,17-18H,11-12H2,1-2H3/t17-,18-/m1/s1
InChIKeyRNHARNJGVSMCIW-QZTJIDSGSA-N
XLogP3.15
TPSA154.56 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500456.50
LogP ≤ 53.15
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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

2-ethylsulfonyl-1-(4-nitrophenyl)ethanol
CID 102548736
1-[1-(benzenesulfonyl)ethyl]-4-nitrobenzene
CID 4570430
1-methylsulfonyl-1-(4-nitrophenyl)hept-6-yn-2-ol
CID 58481966
1-(1-iodoethyl)-4-nitrobenzene
CID 16663559
3-hydroxy-2-methylsulfonyl-1-(4-nitrophenyl)propan-1-one
CID 102549945
1-hexan-2-yl-4-nitrobenzene
CID 57119541
N-[1,3-dihydroxy-1-(4-nitrophenyl)propan-2-yl]methanesulfonamide
CID 3022661
2-methyl-2-methylsulfonyl-N-[1-(4-nitrophenyl)ethyl]propan-1-amine
CID 79551875
bis(4-nitrophenyl)methanol
CID 12768612
1-(difluoromethyl)-4-nitrobenzene
CID 640443
1-nitro-4-(1-phenylethyl)benzene
CID 11790935
trimethyl-(4-nitrophenyl)sulfonylphosphanium
CID 155358476

Frequently Asked Questions

What is the IUPAC name of 1-[(1R,4R)-1,4-bis(methylsulfonyl)-4-(4-nitrophenyl)butyl]-4-nitrobenzene?
The IUPAC name of 1-[(1R,4R)-1,4-bis(methylsulfonyl)-4-(4-nitrophenyl)butyl]-4-nitrobenzene (CID 125465470) is 1-[(1R,4R)-1,4-bis(methylsulfonyl)-4-(4-nitrophenyl)butyl]-4-nitrobenzene.
What is the SMILES notation for 1-[(1R,4R)-1,4-bis(methylsulfonyl)-4-(4-nitrophenyl)butyl]-4-nitrobenzene?
The canonical SMILES for 1-[(1R,4R)-1,4-bis(methylsulfonyl)-4-(4-nitrophenyl)butyl]-4-nitrobenzene is CS(=O)(=O)[C@H](CC[C@H](c1ccc([N+](=O)[O-])cc1)S(C)(=O)=O)c1ccc([N+](=O)[O-])cc1.
What is the InChIKey of 1-[(1R,4R)-1,4-bis(methylsulfonyl)-4-(4-nitrophenyl)butyl]-4-nitrobenzene?
The InChIKey is RNHARNJGVSMCIW-QZTJIDSGSA-N. The full InChI is InChI=1S/C18H20N2O8S2/c1-29(25,26)17(13-3-7-15(8-4-13)19(21)22)11-12-18(30(2,27)28)14-5-9-16(10-6-14)20(23)24/h3-10,17-18H,11-12H2,1-2H3/t17-,18-/m1/s1.
What are the key properties of 1-[(1R,4R)-1,4-bis(methylsulfonyl)-4-(4-nitrophenyl)butyl]-4-nitrobenzene?
1-[(1R,4R)-1,4-bis(methylsulfonyl)-4-(4-nitrophenyl)butyl]-4-nitrobenzene has a molecular weight of 456.50 g/mol, XLogP of 3.15, 9 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(1R,4R)-1,4-bis(methylsulfonyl)-4-(4-nitrophenyl)butyl]-4-nitrobenzene is sourced from PubChem (CID 125465470), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).