[4-[(benzenesulfonyloxyamino)methyl]phenyl]methyl acetate

C16H17NO5S — CID 90727436

IUPAC[4-[(benzenesulfonyloxyamino)methyl]phenyl]methyl acetate
SMILESCC(=O)OCc1ccc(CNOS(=O)(=O)c2ccccc2)cc1
InChIInChI=1S/C16H17NO5S/c1-13(18)21-12-15-9-7-14(8-10-15)11-17-22-23(19,20)16-5-3-2-4-6-16/h2-10,17H,11-12H2,1H3
InChIKeyKZQIUOLCKQULMW-UHFFFAOYSA-N
MW335.38 g/mol
LogP2.16
Rot. Bonds7

About [4-[(benzenesulfonyloxyamino)methyl]phenyl]methyl acetate

[4-[(benzenesulfonyloxyamino)methyl]phenyl]methyl acetate (PubChem CID 90727436) has the molecular formula C16H17NO5S and a molecular weight of 335.38 g/mol. Its IUPAC name is [4-[(benzenesulfonyloxyamino)methyl]phenyl]methyl acetate.

Molecular Properties

Compound Name[4-[(benzenesulfonyloxyamino)methyl]phenyl]methyl acetate
PubChem CID90727436
Molecular FormulaC16H17NO5S
Molecular Weight335.38 g/mol
Exact Mass335.08
IUPAC Name[4-[(benzenesulfonyloxyamino)methyl]phenyl]methyl acetate
SMILESCC(=O)OCc1ccc(CNOS(=O)(=O)c2ccccc2)cc1
InChIInChI=1S/C16H17NO5S/c1-13(18)21-12-15-9-7-14(8-10-15)11-17-22-23(19,20)16-5-3-2-4-6-16/h2-10,17H,11-12H2,1H3
InChIKeyKZQIUOLCKQULMW-UHFFFAOYSA-N
XLogP2.16
TPSA81.70 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.38
LogP ≤ 52.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

benzyl acetate
CID 8785
benzyl acetate;molecular nitrogen
CID 174861862
benzyl acetate;carbamic acid
CID 159542161
benzyl acetate;formonitrile
CID 175329925
benzyl acetate;dodecane
CID 138609592
benzyl acetate;carbon monoxide;chromium
CID 11196913
2-[4-(acetyloxymethyl)phenyl]acetic acid
CID 15224349
benzyl acetate;benzyl benzoate
CID 158805672
CID 87966251
CID 87966251
benzyl N-[(4-ethylsulfonylphenyl)methyl]carbamate
CID 110784595
[4-(benzenesulfonyl)phenyl]methyl 2-methylprop-2-enoate
CID 101049518
(carbamoylamino) benzenesulfonate;hydrate
CID 174585607

Frequently Asked Questions

What is the IUPAC name of [4-[(benzenesulfonyloxyamino)methyl]phenyl]methyl acetate?
The IUPAC name of [4-[(benzenesulfonyloxyamino)methyl]phenyl]methyl acetate (CID 90727436) is [4-[(benzenesulfonyloxyamino)methyl]phenyl]methyl acetate.
What is the SMILES notation for [4-[(benzenesulfonyloxyamino)methyl]phenyl]methyl acetate?
The canonical SMILES for [4-[(benzenesulfonyloxyamino)methyl]phenyl]methyl acetate is CC(=O)OCc1ccc(CNOS(=O)(=O)c2ccccc2)cc1.
What is the InChIKey of [4-[(benzenesulfonyloxyamino)methyl]phenyl]methyl acetate?
The InChIKey is KZQIUOLCKQULMW-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17NO5S/c1-13(18)21-12-15-9-7-14(8-10-15)11-17-22-23(19,20)16-5-3-2-4-6-16/h2-10,17H,11-12H2,1H3.
What are the key properties of [4-[(benzenesulfonyloxyamino)methyl]phenyl]methyl acetate?
[4-[(benzenesulfonyloxyamino)methyl]phenyl]methyl acetate has a molecular weight of 335.38 g/mol, XLogP of 2.16, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[(benzenesulfonyloxyamino)methyl]phenyl]methyl acetate is sourced from PubChem (CID 90727436), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).