naphthalen-2-yl 4-ethoxybenzenesulfonate

C18H16O4S — CID 5017326

IUPACnaphthalen-2-yl 4-ethoxybenzenesulfonate
SMILESCCOc1ccc(S(=O)(=O)Oc2ccc3ccccc3c2)cc1
InChIInChI=1S/C18H16O4S/c1-2-21-16-9-11-18(12-10-16)23(19,20)22-17-8-7-14-5-3-4-6-15(14)13-17/h3-13H,2H2,1H3
InChIKeyOVUCZZYNAQJXNR-UHFFFAOYSA-N
MW328.39 g/mol
LogP4.01
Rot. Bonds5

About naphthalen-2-yl 4-ethoxybenzenesulfonate

naphthalen-2-yl 4-ethoxybenzenesulfonate (PubChem CID 5017326) has the molecular formula C18H16O4S and a molecular weight of 328.39 g/mol. Its IUPAC name is naphthalen-2-yl 4-ethoxybenzenesulfonate.

Molecular Properties

Compound Namenaphthalen-2-yl 4-ethoxybenzenesulfonate
PubChem CID5017326
Molecular FormulaC18H16O4S
Molecular Weight328.39 g/mol
Exact Mass328.08
IUPAC Namenaphthalen-2-yl 4-ethoxybenzenesulfonate
SMILESCCOc1ccc(S(=O)(=O)Oc2ccc3ccccc3c2)cc1
InChIInChI=1S/C18H16O4S/c1-2-21-16-9-11-18(12-10-16)23(19,20)22-17-8-7-14-5-3-4-6-15(14)13-17/h3-13H,2H2,1H3
InChIKeyOVUCZZYNAQJXNR-UHFFFAOYSA-N
XLogP4.01
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.39
LogP ≤ 54.01
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

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Related Compounds

2-ethoxynaphthalene
CID 118978197
(3-nitrophenyl) 4-ethoxybenzenesulfonate
CID 51169952
4-ethoxy-N-naphthalen-2-ylbenzenesulfonamide
CID 7938656
pyridin-2-yl 4-ethoxybenzenesulfonate
CID 2139779
ethoxyethane;2-ethoxynaphthalene
CID 118982387
1-(benzenesulfonyl)-4-ethoxybenzene
CID 12563171
[3-(tetrazol-1-yl)phenyl] 4-ethoxybenzenesulfonate
CID 18083077
(4-ethoxyphenyl) 3-sulfamoylbenzenesulfonate
CID 31066756
ethyl naphthalene-2-sulfonate;iron
CID 87451141
[3-[(4-ethoxyphenyl)iminomethyl]phenyl] benzenesulfonate
CID 126207081
(2-oxo-3,4-dihydro-1H-quinolin-6-yl) 4-ethoxybenzenesulfonate
CID 31112479
naphthalen-2-yl 2-(4-ethoxyphenoxy)acetate
CID 19177831

Frequently Asked Questions

What is the IUPAC name of naphthalen-2-yl 4-ethoxybenzenesulfonate?
The IUPAC name of naphthalen-2-yl 4-ethoxybenzenesulfonate (CID 5017326) is naphthalen-2-yl 4-ethoxybenzenesulfonate.
What is the SMILES notation for naphthalen-2-yl 4-ethoxybenzenesulfonate?
The canonical SMILES for naphthalen-2-yl 4-ethoxybenzenesulfonate is CCOc1ccc(S(=O)(=O)Oc2ccc3ccccc3c2)cc1.
What is the InChIKey of naphthalen-2-yl 4-ethoxybenzenesulfonate?
The InChIKey is OVUCZZYNAQJXNR-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16O4S/c1-2-21-16-9-11-18(12-10-16)23(19,20)22-17-8-7-14-5-3-4-6-15(14)13-17/h3-13H,2H2,1H3.
What are the key properties of naphthalen-2-yl 4-ethoxybenzenesulfonate?
naphthalen-2-yl 4-ethoxybenzenesulfonate has a molecular weight of 328.39 g/mol, XLogP of 4.01, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for naphthalen-2-yl 4-ethoxybenzenesulfonate is sourced from PubChem (CID 5017326), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).