1-[[1-(bromomethyl)cyclohexyl]methylsulfonyl]-4-nitrobenzene

C14H18BrNO4S — CID 65007179

IUPAC1-[[1-(bromomethyl)cyclohexyl]methylsulfonyl]-4-nitrobenzene
SMILESO=[N+]([O-])c1ccc(S(=O)(=O)CC2(CBr)CCCCC2)cc1
InChIInChI=1S/C14H18BrNO4S/c15-10-14(8-2-1-3-9-14)11-21(19,20)13-6-4-12(5-7-13)16(17)18/h4-7H,1-3,8-11H2
InChIKeyHWULYEMPVPIWMR-UHFFFAOYSA-N
MW376.27 g/mol
LogP3.71
Rot. Bonds5

About 1-[[1-(bromomethyl)cyclohexyl]methylsulfonyl]-4-nitrobenzene

1-[[1-(bromomethyl)cyclohexyl]methylsulfonyl]-4-nitrobenzene (PubChem CID 65007179) has the molecular formula C14H18BrNO4S and a molecular weight of 376.27 g/mol. Its IUPAC name is 1-[[1-(bromomethyl)cyclohexyl]methylsulfonyl]-4-nitrobenzene.

Molecular Properties

Compound Name1-[[1-(bromomethyl)cyclohexyl]methylsulfonyl]-4-nitrobenzene
PubChem CID65007179
Molecular FormulaC14H18BrNO4S
Molecular Weight376.27 g/mol
Exact Mass375.01
IUPAC Name1-[[1-(bromomethyl)cyclohexyl]methylsulfonyl]-4-nitrobenzene
SMILESO=[N+]([O-])c1ccc(S(=O)(=O)CC2(CBr)CCCCC2)cc1
InChIInChI=1S/C14H18BrNO4S/c15-10-14(8-2-1-3-9-14)11-21(19,20)13-6-4-12(5-7-13)16(17)18/h4-7H,1-3,8-11H2
InChIKeyHWULYEMPVPIWMR-UHFFFAOYSA-N
XLogP3.71
TPSA77.28 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500376.27
LogP ≤ 53.71
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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'}

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Related Compounds

1-[[1-(bromomethyl)cyclobutyl]methylsulfonyl]-4-methylsulfonylbenzene
CID 65009324
1-(3-bromopropylsulfonyl)-4-nitrobenzene
CID 43439252
1-[[1-(bromomethyl)cyclopropyl]methylsulfonyl]-4-tert-butylbenzene
CID 65009670
[1-[(4-nitrophenoxy)methyl]cyclopentyl]methanesulfonamide
CID 65002898
1-[[1-(bromomethyl)cyclobutyl]methyl]-5-nitropyridin-2-one
CID 65007878
N-[1-(bromomethyl)cyclohexyl]-4-nitrobenzamide
CID 114314124
1-(bromomethyl)-1-[(2,5-difluorophenyl)sulfonylmethyl]cycloheptane
CID 65005457
1-[[1-(bromomethyl)cyclopentyl]methylsulfonyl]-2,4-difluorobenzene
CID 65001618
1-(3-bromo-2-methylpropyl)sulfonyl-4-nitrobenzene
CID 64995799
1-[[1-(bromomethyl)cyclohexyl]methyl]-6-nitroindazole
CID 65001777
2-[[1-(bromomethyl)cyclohexyl]methoxy]-1,3-dichloro-5-nitrobenzene
CID 65002104
1-[(4-nitrophenyl)methyl]cyclohexane-1-carbonitrile
CID 65379088

Frequently Asked Questions

What is the IUPAC name of 1-[[1-(bromomethyl)cyclohexyl]methylsulfonyl]-4-nitrobenzene?
The IUPAC name of 1-[[1-(bromomethyl)cyclohexyl]methylsulfonyl]-4-nitrobenzene (CID 65007179) is 1-[[1-(bromomethyl)cyclohexyl]methylsulfonyl]-4-nitrobenzene.
What is the SMILES notation for 1-[[1-(bromomethyl)cyclohexyl]methylsulfonyl]-4-nitrobenzene?
The canonical SMILES for 1-[[1-(bromomethyl)cyclohexyl]methylsulfonyl]-4-nitrobenzene is O=[N+]([O-])c1ccc(S(=O)(=O)CC2(CBr)CCCCC2)cc1.
What is the InChIKey of 1-[[1-(bromomethyl)cyclohexyl]methylsulfonyl]-4-nitrobenzene?
The InChIKey is HWULYEMPVPIWMR-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18BrNO4S/c15-10-14(8-2-1-3-9-14)11-21(19,20)13-6-4-12(5-7-13)16(17)18/h4-7H,1-3,8-11H2.
What are the key properties of 1-[[1-(bromomethyl)cyclohexyl]methylsulfonyl]-4-nitrobenzene?
1-[[1-(bromomethyl)cyclohexyl]methylsulfonyl]-4-nitrobenzene has a molecular weight of 376.27 g/mol, XLogP of 3.71, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[1-(bromomethyl)cyclohexyl]methylsulfonyl]-4-nitrobenzene is sourced from PubChem (CID 65007179), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).