(3-nitrophenyl) 4-ethoxybenzenesulfonate

C14H13NO6S — CID 51169952

IUPAC(3-nitrophenyl) 4-ethoxybenzenesulfonate
SMILESCCOc1ccc(S(=O)(=O)Oc2cccc([N+](=O)[O-])c2)cc1
InChIInChI=1S/C14H13NO6S/c1-2-20-12-6-8-14(9-7-12)22(18,19)21-13-5-3-4-11(10-13)15(16)17/h3-10H,2H2,1H3
InChIKeyMFDXXBDVNCNNAV-UHFFFAOYSA-N
MW323.33 g/mol
LogP2.76
Rot. Bonds6

About (3-nitrophenyl) 4-ethoxybenzenesulfonate

(3-nitrophenyl) 4-ethoxybenzenesulfonate (PubChem CID 51169952) has the molecular formula C14H13NO6S and a molecular weight of 323.33 g/mol. Its IUPAC name is (3-nitrophenyl) 4-ethoxybenzenesulfonate.

Molecular Properties

Compound Name(3-nitrophenyl) 4-ethoxybenzenesulfonate
PubChem CID51169952
Molecular FormulaC14H13NO6S
Molecular Weight323.33 g/mol
Exact Mass323.05
IUPAC Name(3-nitrophenyl) 4-ethoxybenzenesulfonate
SMILESCCOc1ccc(S(=O)(=O)Oc2cccc([N+](=O)[O-])c2)cc1
InChIInChI=1S/C14H13NO6S/c1-2-20-12-6-8-14(9-7-12)22(18,19)21-13-5-3-4-11(10-13)15(16)17/h3-10H,2H2,1H3
InChIKeyMFDXXBDVNCNNAV-UHFFFAOYSA-N
XLogP2.76
TPSA95.74 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.33
LogP ≤ 52.76
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

(3-nitrophenyl) 4-aminobenzenesulfonate
CID 150556340
(3-nitrophenyl) 4-(2-phenylethyl)benzenesulfonate
CID 175521219
CID 162317820
CID 162317820
(3-nitrophenyl) 3,4-dimethylbenzenesulfonate
CID 26947523
(3-nitrophenyl) naphthalene-2-sulfonate
CID 26947503
naphthalen-2-yl 4-ethoxybenzenesulfonate
CID 5017326
4-[2-(3-nitrophenoxy)ethoxy]benzenesulfonamide
CID 32706977
(3-ethoxyphenyl) 3,4-diaminobenzenesulfonate
CID 23347991
(3-nitrophenyl) 3-(trifluoromethoxy)benzenesulfonate
CID 52561299
2-(4-ethoxy-N-(3-nitrophenyl)sulfonylanilino)acetamide
CID 50893011
(3-nitrophenyl) 2,6-difluorobenzenesulfonate
CID 30325301
[3-(tetrazol-1-yl)phenyl] 4-ethoxybenzenesulfonate
CID 18083077

Frequently Asked Questions

What is the IUPAC name of (3-nitrophenyl) 4-ethoxybenzenesulfonate?
The IUPAC name of (3-nitrophenyl) 4-ethoxybenzenesulfonate (CID 51169952) is (3-nitrophenyl) 4-ethoxybenzenesulfonate.
What is the SMILES notation for (3-nitrophenyl) 4-ethoxybenzenesulfonate?
The canonical SMILES for (3-nitrophenyl) 4-ethoxybenzenesulfonate is CCOc1ccc(S(=O)(=O)Oc2cccc([N+](=O)[O-])c2)cc1.
What is the InChIKey of (3-nitrophenyl) 4-ethoxybenzenesulfonate?
The InChIKey is MFDXXBDVNCNNAV-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H13NO6S/c1-2-20-12-6-8-14(9-7-12)22(18,19)21-13-5-3-4-11(10-13)15(16)17/h3-10H,2H2,1H3.
What are the key properties of (3-nitrophenyl) 4-ethoxybenzenesulfonate?
(3-nitrophenyl) 4-ethoxybenzenesulfonate has a molecular weight of 323.33 g/mol, XLogP of 2.76, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3-nitrophenyl) 4-ethoxybenzenesulfonate is sourced from PubChem (CID 51169952), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).