(3-nitrophenyl) naphthalene-2-sulfonate

C16H11NO5S — CID 26947503

IUPAC(3-nitrophenyl) naphthalene-2-sulfonate
SMILESO=[N+]([O-])c1cccc(OS(=O)(=O)c2ccc3ccccc3c2)c1
InChIInChI=1S/C16H11NO5S/c18-17(19)14-6-3-7-15(11-14)22-23(20,21)16-9-8-12-4-1-2-5-13(12)10-16/h1-11H
InChIKeyXIDDPCGYWMWRNY-UHFFFAOYSA-N
MW329.33 g/mol
LogP3.52
Rot. Bonds4

About (3-nitrophenyl) naphthalene-2-sulfonate

(3-nitrophenyl) naphthalene-2-sulfonate (PubChem CID 26947503) has the molecular formula C16H11NO5S and a molecular weight of 329.33 g/mol. Its IUPAC name is (3-nitrophenyl) naphthalene-2-sulfonate.

Molecular Properties

Compound Name(3-nitrophenyl) naphthalene-2-sulfonate
PubChem CID26947503
Molecular FormulaC16H11NO5S
Molecular Weight329.33 g/mol
Exact Mass329.04
IUPAC Name(3-nitrophenyl) naphthalene-2-sulfonate
SMILESO=[N+]([O-])c1cccc(OS(=O)(=O)c2ccc3ccccc3c2)c1
InChIInChI=1S/C16H11NO5S/c18-17(19)14-6-3-7-15(11-14)22-23(20,21)16-9-8-12-4-1-2-5-13(12)10-16/h1-11H
InChIKeyXIDDPCGYWMWRNY-UHFFFAOYSA-N
XLogP3.52
TPSA86.51 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.33
LogP ≤ 53.52
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

(3-nitrophenyl) 3,4-dimethylbenzenesulfonate
CID 26947523
(3-nitrophenyl) 4-aminobenzenesulfonate
CID 150556340
(3-nitrophenyl) 4-(2-phenylethyl)benzenesulfonate
CID 175521219
(3-nitrophenyl) 3-(trifluoromethoxy)benzenesulfonate
CID 52561299
(3-nitrophenyl) 4-ethoxybenzenesulfonate
CID 51169952
(3-nitrophenyl) 2,6-difluorobenzenesulfonate
CID 30325301
(3-nitrophenyl)sulfonyloxy 3-nitrobenzenesulfonate
CID 14245606
CID 162317820
CID 162317820
4-(3-nitrophenyl)sulfonyloxybenzoic acid
CID 2384568
(4-methyl-2-nitrophenyl) naphthalene-2-sulfonate
CID 26528430
[3,5-bis[(4-nitrophenyl)sulfonyloxy]phenyl] 4-nitrobenzenesulfonate
CID 19421191
[4-[tert-butyl(dimethyl)silyl]oxyphenyl] 3-nitrobenzenesulfonate
CID 87377213

Frequently Asked Questions

What is the IUPAC name of (3-nitrophenyl) naphthalene-2-sulfonate?
The IUPAC name of (3-nitrophenyl) naphthalene-2-sulfonate (CID 26947503) is (3-nitrophenyl) naphthalene-2-sulfonate.
What is the SMILES notation for (3-nitrophenyl) naphthalene-2-sulfonate?
The canonical SMILES for (3-nitrophenyl) naphthalene-2-sulfonate is O=[N+]([O-])c1cccc(OS(=O)(=O)c2ccc3ccccc3c2)c1.
What is the InChIKey of (3-nitrophenyl) naphthalene-2-sulfonate?
The InChIKey is XIDDPCGYWMWRNY-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H11NO5S/c18-17(19)14-6-3-7-15(11-14)22-23(20,21)16-9-8-12-4-1-2-5-13(12)10-16/h1-11H.
What are the key properties of (3-nitrophenyl) naphthalene-2-sulfonate?
(3-nitrophenyl) naphthalene-2-sulfonate has a molecular weight of 329.33 g/mol, XLogP of 3.52, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3-nitrophenyl) naphthalene-2-sulfonate is sourced from PubChem (CID 26947503), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).