(2-methoxycyclopentyl) 4-nitrobenzenesulfonate

C12H15NO6S — CID 175123740

IUPAC(2-methoxycyclopentyl) 4-nitrobenzenesulfonate
SMILESCOC1CCCC1OS(=O)(=O)c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C12H15NO6S/c1-18-11-3-2-4-12(11)19-20(16,17)10-7-5-9(6-8-10)13(14)15/h5-8,11-12H,2-4H2,1H3
InChIKeyGMCIICTWXCVJHR-UHFFFAOYSA-N
MW301.32 g/mol
LogP1.87
Rot. Bonds5

About (2-methoxycyclopentyl) 4-nitrobenzenesulfonate

(2-methoxycyclopentyl) 4-nitrobenzenesulfonate (PubChem CID 175123740) has the molecular formula C12H15NO6S and a molecular weight of 301.32 g/mol. Its IUPAC name is (2-methoxycyclopentyl) 4-nitrobenzenesulfonate.

Molecular Properties

Compound Name(2-methoxycyclopentyl) 4-nitrobenzenesulfonate
PubChem CID175123740
Molecular FormulaC12H15NO6S
Molecular Weight301.32 g/mol
Exact Mass301.06
IUPAC Name(2-methoxycyclopentyl) 4-nitrobenzenesulfonate
SMILESCOC1CCCC1OS(=O)(=O)c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C12H15NO6S/c1-18-11-3-2-4-12(11)19-20(16,17)10-7-5-9(6-8-10)13(14)15/h5-8,11-12H,2-4H2,1H3
InChIKeyGMCIICTWXCVJHR-UHFFFAOYSA-N
XLogP1.87
TPSA95.74 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.32
LogP ≤ 51.87
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

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Related Compounds

[(1S,2S)-2-methoxycyclopentyl] 4-nitrobenzenesulfonate
CID 150313419
[(1S,2S)-2-bromocyclohexyl] 4-nitrobenzenesulfonate
CID 23262625
[(1S,2S)-2-methoxycyclohexyl] 4-methylbenzenesulfonate
CID 12700779
[(1R,2S)-2-azidocyclopentyl] 4-nitrobenzenesulfonate
CID 142667563
[(3aR,4R,7aR)-1,3,3a,4,5,6,7,7a-octahydro-2-benzofuran-4-yl] 4-nitrobenzenesulfonate
CID 125468004
N-(2-methoxycyclopentyl)-4-nitroaniline
CID 62086642
thian-4-yl 4-nitrobenzenesulfonate
CID 86076436
(2-methylsulfonyloxycyclohexyl) 4-methylbenzenesulfonate
CID 139842126
(2-methylcyclopentyl) 4-methylbenzenesulfonate
CID 12768473
[(4aS,7R,7aR)-2,2-dimethyl-4a,6,7,7a-tetrahydro-4H-furo[3,2-d][1,3]dioxin-7-yl] 4-nitrobenzenesulfonate
CID 132574848
2-methoxy-N-[2-(4-nitrophenoxy)ethyl]cyclopentan-1-amine
CID 62086600
N-[(2-chloro-5-nitrophenyl)methyl]-2-methoxycyclopentan-1-amine
CID 62086414

Frequently Asked Questions

What is the IUPAC name of (2-methoxycyclopentyl) 4-nitrobenzenesulfonate?
The IUPAC name of (2-methoxycyclopentyl) 4-nitrobenzenesulfonate (CID 175123740) is (2-methoxycyclopentyl) 4-nitrobenzenesulfonate.
What is the SMILES notation for (2-methoxycyclopentyl) 4-nitrobenzenesulfonate?
The canonical SMILES for (2-methoxycyclopentyl) 4-nitrobenzenesulfonate is COC1CCCC1OS(=O)(=O)c1ccc([N+](=O)[O-])cc1.
What is the InChIKey of (2-methoxycyclopentyl) 4-nitrobenzenesulfonate?
The InChIKey is GMCIICTWXCVJHR-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15NO6S/c1-18-11-3-2-4-12(11)19-20(16,17)10-7-5-9(6-8-10)13(14)15/h5-8,11-12H,2-4H2,1H3.
What are the key properties of (2-methoxycyclopentyl) 4-nitrobenzenesulfonate?
(2-methoxycyclopentyl) 4-nitrobenzenesulfonate has a molecular weight of 301.32 g/mol, XLogP of 1.87, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2-methoxycyclopentyl) 4-nitrobenzenesulfonate is sourced from PubChem (CID 175123740), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).