(2-phenyldiazenylnaphthalen-1-yl) methanesulfonate

C17H14N2O3S — CID 91738311

IUPAC(2-phenyldiazenylnaphthalen-1-yl) methanesulfonate
SMILESCS(=O)(=O)Oc1c(/N=N/c2ccccc2)ccc2ccccc12
InChIInChI=1S/C17H14N2O3S/c1-23(20,21)22-17-15-10-6-5-7-13(15)11-12-16(17)19-18-14-8-3-2-4-9-14/h2-12H,1H3/b19-18+
InChIKeyPTDVYCZGGGOYFA-VHEBQXMUSA-N
MW326.38 g/mol
LogP4.59
Rot. Bonds4

About (2-phenyldiazenylnaphthalen-1-yl) methanesulfonate

(2-phenyldiazenylnaphthalen-1-yl) methanesulfonate (PubChem CID 91738311) has the molecular formula C17H14N2O3S and a molecular weight of 326.38 g/mol. Its IUPAC name is (2-phenyldiazenylnaphthalen-1-yl) methanesulfonate.

Molecular Properties

Compound Name(2-phenyldiazenylnaphthalen-1-yl) methanesulfonate
PubChem CID91738311
Molecular FormulaC17H14N2O3S
Molecular Weight326.38 g/mol
Exact Mass326.07
IUPAC Name(2-phenyldiazenylnaphthalen-1-yl) methanesulfonate
SMILESCS(=O)(=O)Oc1c(/N=N/c2ccccc2)ccc2ccccc12
InChIInChI=1S/C17H14N2O3S/c1-23(20,21)22-17-15-10-6-5-7-13(15)11-12-16(17)19-18-14-8-3-2-4-9-14/h2-12H,1H3/b19-18+
InChIKeyPTDVYCZGGGOYFA-VHEBQXMUSA-N
XLogP4.59
TPSA68.09 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.38
LogP ≤ 54.59
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

ethane;naphthalen-1-yl-(4-phenyldiazenylnaphthalen-1-yl)diazene
CID 91607155
phenyl-(1-phenyldiazenylnaphthalen-2-yl)diazene
CID 22616925
methyl-(4-phenyldiazenylnaphthalen-1-yl)diazene
CID 89279758
N-naphthalen-1-yliminomethanesulfonamide
CID 166448164
(4-methylphenyl)-naphthalen-1-yldiazene
CID 20700715
(1-bromonaphthalen-2-yl)-(4-methoxyphenyl)diazene
CID 572351
4-[(4-phenyldiazenylnaphthalen-1-yl)diazenyl]aniline
CID 88557770
2-[(4-ethoxyphenyl)diazenyl]naphthalen-1-ol
CID 3019160
CID 90742332
CID 90742332
CID 175078571
CID 175078571
(1-naphthalen-1-ylnaphthalen-2-yl) methanesulfonate
CID 139754686
ethane;1-phenyldiazenylnaphthalen-2-ol
CID 136657953

Frequently Asked Questions

What is the IUPAC name of (2-phenyldiazenylnaphthalen-1-yl) methanesulfonate?
The IUPAC name of (2-phenyldiazenylnaphthalen-1-yl) methanesulfonate (CID 91738311) is (2-phenyldiazenylnaphthalen-1-yl) methanesulfonate.
What is the SMILES notation for (2-phenyldiazenylnaphthalen-1-yl) methanesulfonate?
The canonical SMILES for (2-phenyldiazenylnaphthalen-1-yl) methanesulfonate is CS(=O)(=O)Oc1c(/N=N/c2ccccc2)ccc2ccccc12.
What is the InChIKey of (2-phenyldiazenylnaphthalen-1-yl) methanesulfonate?
The InChIKey is PTDVYCZGGGOYFA-VHEBQXMUSA-N. The full InChI is InChI=1S/C17H14N2O3S/c1-23(20,21)22-17-15-10-6-5-7-13(15)11-12-16(17)19-18-14-8-3-2-4-9-14/h2-12H,1H3/b19-18+.
What are the key properties of (2-phenyldiazenylnaphthalen-1-yl) methanesulfonate?
(2-phenyldiazenylnaphthalen-1-yl) methanesulfonate has a molecular weight of 326.38 g/mol, XLogP of 4.59, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2-phenyldiazenylnaphthalen-1-yl) methanesulfonate is sourced from PubChem (CID 91738311), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).