[3-[6-(azidomethyl)naphthalen-1-yl]oxyphenyl] butane-1-sulfonate

C21H21N3O4S — CID 59897932

IUPAC[3-[6-(azidomethyl)naphthalen-1-yl]oxyphenyl] butane-1-sulfonate
SMILESCCCCS(=O)(=O)Oc1cccc(Oc2cccc3cc(CN=[N+]=[N-])ccc23)c1
InChIInChI=1S/C21H21N3O4S/c1-2-3-12-29(25,26)28-19-8-5-7-18(14-19)27-21-9-4-6-17-13-16(15-23-24-22)10-11-20(17)21/h4-11,13-14H,2-3,12,15H2,1H3
InChIKeyHPYMYYCCZMFJLB-UHFFFAOYSA-N
MW411.48 g/mol
LogP5.95
Rot. Bonds9

About [3-[6-(azidomethyl)naphthalen-1-yl]oxyphenyl] butane-1-sulfonate

[3-[6-(azidomethyl)naphthalen-1-yl]oxyphenyl] butane-1-sulfonate (PubChem CID 59897932) has the molecular formula C21H21N3O4S and a molecular weight of 411.48 g/mol. Its IUPAC name is [3-[6-(azidomethyl)naphthalen-1-yl]oxyphenyl] butane-1-sulfonate.

Molecular Properties

Compound Name[3-[6-(azidomethyl)naphthalen-1-yl]oxyphenyl] butane-1-sulfonate
PubChem CID59897932
Molecular FormulaC21H21N3O4S
Molecular Weight411.48 g/mol
Exact Mass411.13
IUPAC Name[3-[6-(azidomethyl)naphthalen-1-yl]oxyphenyl] butane-1-sulfonate
SMILESCCCCS(=O)(=O)Oc1cccc(Oc2cccc3cc(CN=[N+]=[N-])ccc23)c1
InChIInChI=1S/C21H21N3O4S/c1-2-3-12-29(25,26)28-19-8-5-7-18(14-19)27-21-9-4-6-17-13-16(15-23-24-22)10-11-20(17)21/h4-11,13-14H,2-3,12,15H2,1H3
InChIKeyHPYMYYCCZMFJLB-UHFFFAOYSA-N
XLogP5.95
TPSA101.36 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500411.48
LogP ≤ 55.95
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'Azido_group', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_3', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

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Related Compounds

[3-[2-(trifluoromethoxy)phenoxy]phenyl] pentane-1-sulfonate
CID 20738786
naphthalen-1-yl pentadecane-1-sulfonate
CID 87678108
naphthalen-1-yl pentane-1-sulfonate;neodymium
CID 174595330
phenyl 3-azidopropane-1-sulfonate
CID 174965112
(7-dodecylnaphthalen-1-yl) dodecane-1-sulfonate
CID 88656179
calcium;hydride;naphthalen-1-yl dodecane-1-sulfonate
CID 174591731
(6,7-dihydroxynaphthalen-1-yl) pentane-1-sulfonate
CID 174485461
2,15-bis(azidomethyl)hexahelicene
CID 122363421
1,6-bis(4-nitrophenoxy)naphthalene
CID 54368809
[4-[2-(2-methoxyphenoxy)ethyl]phenyl] butane-1-sulfonate
CID 141221601
4,4,4-trifluoro-N-[3-(6-methylnaphthalen-1-yl)oxyphenyl]butane-1-sulfonamide
CID 57129065
phenyl dodecane-1-sulfonate;titanium
CID 174899934

Frequently Asked Questions

What is the IUPAC name of [3-[6-(azidomethyl)naphthalen-1-yl]oxyphenyl] butane-1-sulfonate?
The IUPAC name of [3-[6-(azidomethyl)naphthalen-1-yl]oxyphenyl] butane-1-sulfonate (CID 59897932) is [3-[6-(azidomethyl)naphthalen-1-yl]oxyphenyl] butane-1-sulfonate.
What is the SMILES notation for [3-[6-(azidomethyl)naphthalen-1-yl]oxyphenyl] butane-1-sulfonate?
The canonical SMILES for [3-[6-(azidomethyl)naphthalen-1-yl]oxyphenyl] butane-1-sulfonate is CCCCS(=O)(=O)Oc1cccc(Oc2cccc3cc(CN=[N+]=[N-])ccc23)c1.
What is the InChIKey of [3-[6-(azidomethyl)naphthalen-1-yl]oxyphenyl] butane-1-sulfonate?
The InChIKey is HPYMYYCCZMFJLB-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21N3O4S/c1-2-3-12-29(25,26)28-19-8-5-7-18(14-19)27-21-9-4-6-17-13-16(15-23-24-22)10-11-20(17)21/h4-11,13-14H,2-3,12,15H2,1H3.
What are the key properties of [3-[6-(azidomethyl)naphthalen-1-yl]oxyphenyl] butane-1-sulfonate?
[3-[6-(azidomethyl)naphthalen-1-yl]oxyphenyl] butane-1-sulfonate has a molecular weight of 411.48 g/mol, XLogP of 5.95, 9 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [3-[6-(azidomethyl)naphthalen-1-yl]oxyphenyl] butane-1-sulfonate is sourced from PubChem (CID 59897932), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).