[8-(phenylmethoxycarbonylamino)naphthalen-2-yl] trifluoromethanesulfonate

C19H14F3NO5S — CID 58862455

IUPAC[8-(phenylmethoxycarbonylamino)naphthalen-2-yl] trifluoromethanesulfonate
SMILESO=C(Nc1cccc2ccc(OS(=O)(=O)C(F)(F)F)cc12)OCc1ccccc1
InChIInChI=1S/C19H14F3NO5S/c20-19(21,22)29(25,26)28-15-10-9-14-7-4-8-17(16(14)11-15)23-18(24)27-12-13-5-2-1-3-6-13/h1-11H,12H2,(H,23,24)
InChIKeyHGAXKKSLWABYJC-UHFFFAOYSA-N
MW425.38 g/mol
LogP4.82
Rot. Bonds5

About [8-(phenylmethoxycarbonylamino)naphthalen-2-yl] trifluoromethanesulfonate

[8-(phenylmethoxycarbonylamino)naphthalen-2-yl] trifluoromethanesulfonate (PubChem CID 58862455) has the molecular formula C19H14F3NO5S and a molecular weight of 425.38 g/mol. Its IUPAC name is [8-(phenylmethoxycarbonylamino)naphthalen-2-yl] trifluoromethanesulfonate.

Molecular Properties

Compound Name[8-(phenylmethoxycarbonylamino)naphthalen-2-yl] trifluoromethanesulfonate
PubChem CID58862455
Molecular FormulaC19H14F3NO5S
Molecular Weight425.38 g/mol
Exact Mass425.05
IUPAC Name[8-(phenylmethoxycarbonylamino)naphthalen-2-yl] trifluoromethanesulfonate
SMILESO=C(Nc1cccc2ccc(OS(=O)(=O)C(F)(F)F)cc12)OCc1ccccc1
InChIInChI=1S/C19H14F3NO5S/c20-19(21,22)29(25,26)28-15-10-9-14-7-4-8-17(16(14)11-15)23-18(24)27-12-13-5-2-1-3-6-13/h1-11H,12H2,(H,23,24)
InChIKeyHGAXKKSLWABYJC-UHFFFAOYSA-N
XLogP4.82
TPSA81.70 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500425.38
LogP ≤ 54.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

N-(7-phenylmethoxynaphthalen-1-yl)acetamide
CID 91699937
2-(phenylmethoxycarbonylamino)ethyl N-(7-benzylnaphthalen-1-yl)carbamate
CID 146590877
[4-(phenylmethoxycarbonylamino)phenyl] 1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate
CID 15419132
benzyl N-(2-iodophenyl)carbamate
CID 10959121
benzyl N-(2-fluoro-3-hydroxyphenyl)carbamate
CID 125116618
benzyl N-[4-(trifluoromethyl)isoquinolin-5-yl]carbamate
CID 91286717
benzyl N-(3-methoxynaphthalen-1-yl)carbamate
CID 23023062
(2S)-3,3-dimethyl-2-(phenylmethoxycarbonylamino)-2-[[4-(trifluoromethylsulfonyloxy)phenyl]methyl]butanoic acid
CID 121398935
benzyl N-[4-(trifluoromethoxy)phenyl]carbamate
CID 134102882
benzyl N-(2-bromophenyl)carbamate
CID 4935706
1H-pyrazol-4-ylmethyl N-naphthalen-1-ylcarbamate
CID 3087672
6-(phenylmethoxycarbonylamino)naphthalene-1-sulfonic acid
CID 154164204

Frequently Asked Questions

What is the IUPAC name of [8-(phenylmethoxycarbonylamino)naphthalen-2-yl] trifluoromethanesulfonate?
The IUPAC name of [8-(phenylmethoxycarbonylamino)naphthalen-2-yl] trifluoromethanesulfonate (CID 58862455) is [8-(phenylmethoxycarbonylamino)naphthalen-2-yl] trifluoromethanesulfonate.
What is the SMILES notation for [8-(phenylmethoxycarbonylamino)naphthalen-2-yl] trifluoromethanesulfonate?
The canonical SMILES for [8-(phenylmethoxycarbonylamino)naphthalen-2-yl] trifluoromethanesulfonate is O=C(Nc1cccc2ccc(OS(=O)(=O)C(F)(F)F)cc12)OCc1ccccc1.
What is the InChIKey of [8-(phenylmethoxycarbonylamino)naphthalen-2-yl] trifluoromethanesulfonate?
The InChIKey is HGAXKKSLWABYJC-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H14F3NO5S/c20-19(21,22)29(25,26)28-15-10-9-14-7-4-8-17(16(14)11-15)23-18(24)27-12-13-5-2-1-3-6-13/h1-11H,12H2,(H,23,24).
What are the key properties of [8-(phenylmethoxycarbonylamino)naphthalen-2-yl] trifluoromethanesulfonate?
[8-(phenylmethoxycarbonylamino)naphthalen-2-yl] trifluoromethanesulfonate has a molecular weight of 425.38 g/mol, XLogP of 4.82, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [8-(phenylmethoxycarbonylamino)naphthalen-2-yl] trifluoromethanesulfonate is sourced from PubChem (CID 58862455), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).