9H-fluoren-9-ylmethoxycarbonyl 2-nitrobenzenesulfonate

C21H15NO7S — CID 132529545

IUPAC9H-fluoren-9-ylmethoxycarbonyl 2-nitrobenzenesulfonate
SMILESO=C(OCC1c2ccccc2-c2ccccc21)OS(=O)(=O)c1ccccc1[N+](=O)[O-]
InChIInChI=1S/C21H15NO7S/c23-21(29-30(26,27)20-12-6-5-11-19(20)22(24)25)28-13-18-16-9-3-1-7-14(16)15-8-2-4-10-17(15)18/h1-12,18H,13H2
InChIKeyRMXPTJRREYMRSJ-UHFFFAOYSA-N
MW425.42 g/mol
LogP4.25
Rot. Bonds5

About 9H-fluoren-9-ylmethoxycarbonyl 2-nitrobenzenesulfonate

9H-fluoren-9-ylmethoxycarbonyl 2-nitrobenzenesulfonate (PubChem CID 132529545) has the molecular formula C21H15NO7S and a molecular weight of 425.42 g/mol. Its IUPAC name is 9H-fluoren-9-ylmethoxycarbonyl 2-nitrobenzenesulfonate.

Molecular Properties

Compound Name9H-fluoren-9-ylmethoxycarbonyl 2-nitrobenzenesulfonate
PubChem CID132529545
Molecular FormulaC21H15NO7S
Molecular Weight425.42 g/mol
Exact Mass425.06
IUPAC Name9H-fluoren-9-ylmethoxycarbonyl 2-nitrobenzenesulfonate
SMILESO=C(OCC1c2ccccc2-c2ccccc21)OS(=O)(=O)c1ccccc1[N+](=O)[O-]
InChIInChI=1S/C21H15NO7S/c23-21(29-30(26,27)20-12-6-5-11-19(20)22(24)25)28-13-18-16-9-3-1-7-14(16)15-8-2-4-10-17(15)18/h1-12,18H,13H2
InChIKeyRMXPTJRREYMRSJ-UHFFFAOYSA-N
XLogP4.25
TPSA112.81 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500425.42
LogP ≤ 54.25
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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

(2S)-6-(9H-fluoren-9-ylmethoxycarbonylamino)-2-[(2-nitrophenyl)sulfonylamino]hexanoic acid
CID 86604341
2-[1-(9H-fluoren-9-ylmethoxycarbonyloxy)propan-2-yl]-3-nitrobenzoic acid
CID 169226655
9H-fluoren-9-ylmethyl carbonofluoridate
CID 10131014
1-ethylsulfonyl-2-nitrobenzene
CID 12646354
4-(9H-fluoren-9-ylmethoxycarbonyloxy)but-2-enyl 9H-fluoren-9-ylmethyl carbonate
CID 6612799
9H-fluoren-9-ylmethyl 2-hydroxyethyl carbonate
CID 174872937
9H-fluoren-9-ylmethyl N-(4-nitrophenyl)carbamate
CID 14482307
9H-fluoren-9-ylmethyl carbamate;hydrochloride
CID 66959107
9H-fluoren-9-ylmethyl 2-bromoacetate
CID 86059891
3-(4,5-dihydroxy-2-nitrophenyl)-2-(9H-fluoren-9-ylmethoxycarbonylamino)propanoic acid
CID 170881779
9H-fluoren-9-ylmethyl N-[3-(3-fluoro-4-nitrophenyl)prop-2-enyl]carbamate
CID 169469969
(2-nitrophenyl)methyl 2-ethylsulfonylbenzoate
CID 8856237

Frequently Asked Questions

What is the IUPAC name of 9H-fluoren-9-ylmethoxycarbonyl 2-nitrobenzenesulfonate?
The IUPAC name of 9H-fluoren-9-ylmethoxycarbonyl 2-nitrobenzenesulfonate (CID 132529545) is 9H-fluoren-9-ylmethoxycarbonyl 2-nitrobenzenesulfonate.
What is the SMILES notation for 9H-fluoren-9-ylmethoxycarbonyl 2-nitrobenzenesulfonate?
The canonical SMILES for 9H-fluoren-9-ylmethoxycarbonyl 2-nitrobenzenesulfonate is O=C(OCC1c2ccccc2-c2ccccc21)OS(=O)(=O)c1ccccc1[N+](=O)[O-].
What is the InChIKey of 9H-fluoren-9-ylmethoxycarbonyl 2-nitrobenzenesulfonate?
The InChIKey is RMXPTJRREYMRSJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H15NO7S/c23-21(29-30(26,27)20-12-6-5-11-19(20)22(24)25)28-13-18-16-9-3-1-7-14(16)15-8-2-4-10-17(15)18/h1-12,18H,13H2.
What are the key properties of 9H-fluoren-9-ylmethoxycarbonyl 2-nitrobenzenesulfonate?
9H-fluoren-9-ylmethoxycarbonyl 2-nitrobenzenesulfonate has a molecular weight of 425.42 g/mol, XLogP of 4.25, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 9H-fluoren-9-ylmethoxycarbonyl 2-nitrobenzenesulfonate is sourced from PubChem (CID 132529545), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).