[(3aR,4R,7aR)-1,3,3a,4,5,6,7,7a-octahydro-2-benzofuran-4-yl] 4-nitrobenzenesulfonate

C14H17NO6S — CID 125468004

IUPAC[(3aR,4R,7aR)-1,3,3a,4,5,6,7,7a-octahydro-2-benzofuran-4-yl] 4-nitrobenzenesulfonate
SMILESO=[N+]([O-])c1ccc(S(=O)(=O)O[C@@H]2CCC[C@H]3COC[C@@H]32)cc1
InChIInChI=1S/C14H17NO6S/c16-15(17)11-4-6-12(7-5-11)22(18,19)21-14-3-1-2-10-8-20-9-13(10)14/h4-7,10,13-14H,1-3,8-9H2/t10-,13-,14+/m0/s1
InChIKeyPJFHPMBGWDRYFO-LEWSCRJBSA-N
MW327.36 g/mol
LogP2.12
Rot. Bonds4

About [(3aR,4R,7aR)-1,3,3a,4,5,6,7,7a-octahydro-2-benzofuran-4-yl] 4-nitrobenzenesulfonate

[(3aR,4R,7aR)-1,3,3a,4,5,6,7,7a-octahydro-2-benzofuran-4-yl] 4-nitrobenzenesulfonate (PubChem CID 125468004) has the molecular formula C14H17NO6S and a molecular weight of 327.36 g/mol. Its IUPAC name is [(3aR,4R,7aR)-1,3,3a,4,5,6,7,7a-octahydro-2-benzofuran-4-yl] 4-nitrobenzenesulfonate.

Molecular Properties

Compound Name[(3aR,4R,7aR)-1,3,3a,4,5,6,7,7a-octahydro-2-benzofuran-4-yl] 4-nitrobenzenesulfonate
PubChem CID125468004
Molecular FormulaC14H17NO6S
Molecular Weight327.36 g/mol
Exact Mass327.08
IUPAC Name[(3aR,4R,7aR)-1,3,3a,4,5,6,7,7a-octahydro-2-benzofuran-4-yl] 4-nitrobenzenesulfonate
SMILESO=[N+]([O-])c1ccc(S(=O)(=O)O[C@@H]2CCC[C@H]3COC[C@@H]32)cc1
InChIInChI=1S/C14H17NO6S/c16-15(17)11-4-6-12(7-5-11)22(18,19)21-14-3-1-2-10-8-20-9-13(10)14/h4-7,10,13-14H,1-3,8-9H2/t10-,13-,14+/m0/s1
InChIKeyPJFHPMBGWDRYFO-LEWSCRJBSA-N
XLogP2.12
TPSA95.74 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.36
LogP ≤ 52.12
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

(2-methoxycyclopentyl) 4-nitrobenzenesulfonate
CID 175123740
[(1S,2S)-2-methoxycyclopentyl] 4-nitrobenzenesulfonate
CID 150313419
[(1S,2S)-2-bromocyclohexyl] 4-nitrobenzenesulfonate
CID 23262625
[(1R,2S)-2-azidocyclopentyl] 4-nitrobenzenesulfonate
CID 142667563
[(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
thian-4-yl 4-nitrobenzenesulfonate
CID 86076436
(2-cyclohexylcyclohexyl) 4-methylbenzenesulfonate
CID 18989073
[(4aR,7R,7aS)-6-hydroxy-2,2-dimethyl-4a,6,7,7a-tetrahydro-4H-furo[3,2-d][1,3]dioxin-7-yl] 4-nitrobenzenesulfonate
CID 131884478
[(3R,4R)-4-(4-methylphenyl)sulfonyloxyoxolan-3-yl] 4-methylbenzenesulfonate
CID 13407996
oxolan-2-ylmethyl 4-nitrobenzenesulfonate
CID 2827480
2-hydroxyethyl 4-nitrobenzenesulfonate
CID 87287801
(3aS,6aR)-2-[2-(4-nitrophenyl)sulfonylethyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole
CID 99854037

Frequently Asked Questions

What is the IUPAC name of [(3aR,4R,7aR)-1,3,3a,4,5,6,7,7a-octahydro-2-benzofuran-4-yl] 4-nitrobenzenesulfonate?
The IUPAC name of [(3aR,4R,7aR)-1,3,3a,4,5,6,7,7a-octahydro-2-benzofuran-4-yl] 4-nitrobenzenesulfonate (CID 125468004) is [(3aR,4R,7aR)-1,3,3a,4,5,6,7,7a-octahydro-2-benzofuran-4-yl] 4-nitrobenzenesulfonate.
What is the SMILES notation for [(3aR,4R,7aR)-1,3,3a,4,5,6,7,7a-octahydro-2-benzofuran-4-yl] 4-nitrobenzenesulfonate?
The canonical SMILES for [(3aR,4R,7aR)-1,3,3a,4,5,6,7,7a-octahydro-2-benzofuran-4-yl] 4-nitrobenzenesulfonate is O=[N+]([O-])c1ccc(S(=O)(=O)O[C@@H]2CCC[C@H]3COC[C@@H]32)cc1.
What is the InChIKey of [(3aR,4R,7aR)-1,3,3a,4,5,6,7,7a-octahydro-2-benzofuran-4-yl] 4-nitrobenzenesulfonate?
The InChIKey is PJFHPMBGWDRYFO-LEWSCRJBSA-N. The full InChI is InChI=1S/C14H17NO6S/c16-15(17)11-4-6-12(7-5-11)22(18,19)21-14-3-1-2-10-8-20-9-13(10)14/h4-7,10,13-14H,1-3,8-9H2/t10-,13-,14+/m0/s1.
What are the key properties of [(3aR,4R,7aR)-1,3,3a,4,5,6,7,7a-octahydro-2-benzofuran-4-yl] 4-nitrobenzenesulfonate?
[(3aR,4R,7aR)-1,3,3a,4,5,6,7,7a-octahydro-2-benzofuran-4-yl] 4-nitrobenzenesulfonate has a molecular weight of 327.36 g/mol, XLogP of 2.12, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(3aR,4R,7aR)-1,3,3a,4,5,6,7,7a-octahydro-2-benzofuran-4-yl] 4-nitrobenzenesulfonate is sourced from PubChem (CID 125468004), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).