naphthalen-2-yl 2-phenylethanesulfonate

C18H16O3S — CID 3594047

IUPACnaphthalen-2-yl 2-phenylethanesulfonate
SMILESO=S(=O)(CCc1ccccc1)Oc1ccc2ccccc2c1
InChIInChI=1S/C18H16O3S/c19-22(20,13-12-15-6-2-1-3-7-15)21-18-11-10-16-8-4-5-9-17(16)14-18/h1-11,14H,12-13H2
InChIKeyHXEUEHMELMOLFT-UHFFFAOYSA-N
MW312.39 g/mol
LogP3.79
Rot. Bonds5

About naphthalen-2-yl 2-phenylethanesulfonate

naphthalen-2-yl 2-phenylethanesulfonate (PubChem CID 3594047) has the molecular formula C18H16O3S and a molecular weight of 312.39 g/mol. Its IUPAC name is naphthalen-2-yl 2-phenylethanesulfonate.

Molecular Properties

Compound Namenaphthalen-2-yl 2-phenylethanesulfonate
PubChem CID3594047
Molecular FormulaC18H16O3S
Molecular Weight312.39 g/mol
Exact Mass312.08
IUPAC Namenaphthalen-2-yl 2-phenylethanesulfonate
SMILESO=S(=O)(CCc1ccccc1)Oc1ccc2ccccc2c1
InChIInChI=1S/C18H16O3S/c19-22(20,13-12-15-6-2-1-3-7-15)21-18-11-10-16-8-4-5-9-17(16)14-18/h1-11,14H,12-13H2
InChIKeyHXEUEHMELMOLFT-UHFFFAOYSA-N
XLogP3.79
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.39
LogP ≤ 53.79
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze naphthalen-2-yl 2-phenylethanesulfonate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(4-phenoxyphenyl) 2-phenylethanesulfonate
CID 4012285
(4-chlorophenyl) 2-phenylethanesulfonate
CID 14572616
(3-iodophenyl) 2-phenylethanesulfonate
CID 47315670
isoquinolin-7-yl 2-(3-chlorophenyl)ethanesulfonate
CID 166193736
[3-[[3-(2-phenylethylsulfonyloxy)phenyl]carbamoylamino]phenyl] 2-phenylethanesulfonate
CID 142536539
[4-(hydrazinecarbonyl)phenyl] 2-phenylethanesulfonate
CID 3678655
(3,3-dimethyl-2-oxo-1-benzofuran-5-yl) 2-phenylethanesulfonate
CID 139779324
2-[4-(2-phenylethylsulfonyloxy)anilino]acetic acid
CID 88738798
[3-(benzylcarbamoyl)phenyl] 2-phenylethanesulfonate
CID 60538324
iodo 2-phenylethanesulfonate
CID 141112616
2-(3-phenylpropoxy)naphthalene
CID 13432986
diphenyl ethane-1,2-disulfonate
CID 4219954

Frequently Asked Questions

What is the IUPAC name of naphthalen-2-yl 2-phenylethanesulfonate?
The IUPAC name of naphthalen-2-yl 2-phenylethanesulfonate (CID 3594047) is naphthalen-2-yl 2-phenylethanesulfonate.
What is the SMILES notation for naphthalen-2-yl 2-phenylethanesulfonate?
The canonical SMILES for naphthalen-2-yl 2-phenylethanesulfonate is O=S(=O)(CCc1ccccc1)Oc1ccc2ccccc2c1.
What is the InChIKey of naphthalen-2-yl 2-phenylethanesulfonate?
The InChIKey is HXEUEHMELMOLFT-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16O3S/c19-22(20,13-12-15-6-2-1-3-7-15)21-18-11-10-16-8-4-5-9-17(16)14-18/h1-11,14H,12-13H2.
What are the key properties of naphthalen-2-yl 2-phenylethanesulfonate?
naphthalen-2-yl 2-phenylethanesulfonate has a molecular weight of 312.39 g/mol, XLogP of 3.79, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for naphthalen-2-yl 2-phenylethanesulfonate is sourced from PubChem (CID 3594047), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).