phenyl (2-nitronaphthalen-1-yl)methanesulfonate

C17H13NO5S — CID 71326480

IUPACphenyl (2-nitronaphthalen-1-yl)methanesulfonate
SMILESO=[N+]([O-])c1ccc2ccccc2c1CS(=O)(=O)Oc1ccccc1
InChIInChI=1S/C17H13NO5S/c19-18(20)17-11-10-13-6-4-5-9-15(13)16(17)12-24(21,22)23-14-7-2-1-3-8-14/h1-11H,12H2
InChIKeyDLEULUSWSVOCBY-UHFFFAOYSA-N
MW343.36 g/mol
LogP3.66
Rot. Bonds5

About phenyl (2-nitronaphthalen-1-yl)methanesulfonate

phenyl (2-nitronaphthalen-1-yl)methanesulfonate (PubChem CID 71326480) has the molecular formula C17H13NO5S and a molecular weight of 343.36 g/mol. Its IUPAC name is phenyl (2-nitronaphthalen-1-yl)methanesulfonate.

Molecular Properties

Compound Namephenyl (2-nitronaphthalen-1-yl)methanesulfonate
PubChem CID71326480
Molecular FormulaC17H13NO5S
Molecular Weight343.36 g/mol
Exact Mass343.05
IUPAC Namephenyl (2-nitronaphthalen-1-yl)methanesulfonate
SMILESO=[N+]([O-])c1ccc2ccccc2c1CS(=O)(=O)Oc1ccccc1
InChIInChI=1S/C17H13NO5S/c19-18(20)17-11-10-13-6-4-5-9-15(13)16(17)12-24(21,22)23-14-7-2-1-3-8-14/h1-11H,12H2
InChIKeyDLEULUSWSVOCBY-UHFFFAOYSA-N
XLogP3.66
TPSA86.51 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.36
LogP ≤ 53.66
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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-nitronaphthalen-1-yl) trifluoromethanesulfonate
CID 87601886
2-(2-nitronaphthalen-1-yl)acetonitrile
CID 11321809
diphenyl ethane-1,2-disulfonate
CID 4219954
1-methoxy-2-nitronaphthalene
CID 10899709
2-nitro-1-(2-nitronaphthalen-1-yl)sulfanylnaphthalene
CID 172732341
1-ethoxy-2-nitronaphthalene
CID 15811705
benzyl (2,6-dinitrophenyl)methanesulfonate
CID 174459116
(3-fluoro-4-nitrophenyl) phenyl sulfate
CID 11289945
(2-nitronaphthalene-1-carbonyl) 2-nitronaphthalene-1-carboxylate
CID 87755782
(2-nitrophenyl) phenylmethanesulfonate
CID 71444611
1-nitronaphthalene;hydrate
CID 174470741
1,1'-biphenyl;1-nitronaphthalene
CID 174805071

Frequently Asked Questions

What is the IUPAC name of phenyl (2-nitronaphthalen-1-yl)methanesulfonate?
The IUPAC name of phenyl (2-nitronaphthalen-1-yl)methanesulfonate (CID 71326480) is phenyl (2-nitronaphthalen-1-yl)methanesulfonate.
What is the SMILES notation for phenyl (2-nitronaphthalen-1-yl)methanesulfonate?
The canonical SMILES for phenyl (2-nitronaphthalen-1-yl)methanesulfonate is O=[N+]([O-])c1ccc2ccccc2c1CS(=O)(=O)Oc1ccccc1.
What is the InChIKey of phenyl (2-nitronaphthalen-1-yl)methanesulfonate?
The InChIKey is DLEULUSWSVOCBY-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H13NO5S/c19-18(20)17-11-10-13-6-4-5-9-15(13)16(17)12-24(21,22)23-14-7-2-1-3-8-14/h1-11H,12H2.
What are the key properties of phenyl (2-nitronaphthalen-1-yl)methanesulfonate?
phenyl (2-nitronaphthalen-1-yl)methanesulfonate has a molecular weight of 343.36 g/mol, XLogP of 3.66, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for phenyl (2-nitronaphthalen-1-yl)methanesulfonate is sourced from PubChem (CID 71326480), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).