1-[2-(bromomethyl)pentylsulfonyl]-2-nitrobenzene

C12H16BrNO4S — CID 65013335

IUPAC1-[2-(bromomethyl)pentylsulfonyl]-2-nitrobenzene
SMILESCCCC(CBr)CS(=O)(=O)c1ccccc1[N+](=O)[O-]
InChIInChI=1S/C12H16BrNO4S/c1-2-5-10(8-13)9-19(17,18)12-7-4-3-6-11(12)14(15)16/h3-4,6-7,10H,2,5,8-9H2,1H3
InChIKeyMELYVKOYOBXCMH-UHFFFAOYSA-N
MW350.23 g/mol
LogP3.18
Rot. Bonds7

About 1-[2-(bromomethyl)pentylsulfonyl]-2-nitrobenzene

1-[2-(bromomethyl)pentylsulfonyl]-2-nitrobenzene (PubChem CID 65013335) has the molecular formula C12H16BrNO4S and a molecular weight of 350.23 g/mol. Its IUPAC name is 1-[2-(bromomethyl)pentylsulfonyl]-2-nitrobenzene.

Molecular Properties

Compound Name1-[2-(bromomethyl)pentylsulfonyl]-2-nitrobenzene
PubChem CID65013335
Molecular FormulaC12H16BrNO4S
Molecular Weight350.23 g/mol
Exact Mass349.00
IUPAC Name1-[2-(bromomethyl)pentylsulfonyl]-2-nitrobenzene
SMILESCCCC(CBr)CS(=O)(=O)c1ccccc1[N+](=O)[O-]
InChIInChI=1S/C12H16BrNO4S/c1-2-5-10(8-13)9-19(17,18)12-7-4-3-6-11(12)14(15)16/h3-4,6-7,10H,2,5,8-9H2,1H3
InChIKeyMELYVKOYOBXCMH-UHFFFAOYSA-N
XLogP3.18
TPSA77.28 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.23
LogP ≤ 53.18
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-ethylsulfonyl-2-nitrobenzene
CID 12646354
1-[2-(bromomethyl)pentylsulfonyl]-2-(trifluoromethyl)benzene
CID 106584563
N-ethyl-3,3-dimethyl-1-(2-nitrophenyl)sulfonylbutan-2-amine
CID 64646135
3-amino-4-(2-nitrophenyl)sulfonylbutan-1-ol
CID 64898211
1-(3-bromopropylsulfonyl)-2-nitrobenzene
CID 43439359
1-bromo-4-[2-(bromomethyl)pentylsulfonyl]benzene
CID 65014193
N-(2-methylpentyl)-2-nitrobenzenesulfonamide
CID 11380631
6-(2-nitrophenyl)sulfonylhexan-3-amine
CID 106807781
ethyl 2-(2-nitrophenyl)sulfonylpentanoate
CID 83037327
ethane;1-methylsulfonyl-2-nitrobenzene
CID 143845795
1-cyclopropyl-N-methyl-2-(2-nitrophenyl)sulfonylethanamine
CID 64646113
2-nitro-N-octan-2-ylbenzenesulfonamide
CID 19684217

Frequently Asked Questions

What is the IUPAC name of 1-[2-(bromomethyl)pentylsulfonyl]-2-nitrobenzene?
The IUPAC name of 1-[2-(bromomethyl)pentylsulfonyl]-2-nitrobenzene (CID 65013335) is 1-[2-(bromomethyl)pentylsulfonyl]-2-nitrobenzene.
What is the SMILES notation for 1-[2-(bromomethyl)pentylsulfonyl]-2-nitrobenzene?
The canonical SMILES for 1-[2-(bromomethyl)pentylsulfonyl]-2-nitrobenzene is CCCC(CBr)CS(=O)(=O)c1ccccc1[N+](=O)[O-].
What is the InChIKey of 1-[2-(bromomethyl)pentylsulfonyl]-2-nitrobenzene?
The InChIKey is MELYVKOYOBXCMH-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16BrNO4S/c1-2-5-10(8-13)9-19(17,18)12-7-4-3-6-11(12)14(15)16/h3-4,6-7,10H,2,5,8-9H2,1H3.
What are the key properties of 1-[2-(bromomethyl)pentylsulfonyl]-2-nitrobenzene?
1-[2-(bromomethyl)pentylsulfonyl]-2-nitrobenzene has a molecular weight of 350.23 g/mol, XLogP of 3.18, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(bromomethyl)pentylsulfonyl]-2-nitrobenzene is sourced from PubChem (CID 65013335), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).