benzyl N-(4-methylphenyl)-N-sulfinooxycarbamate

C15H15NO5S — CID 57213579

IUPACbenzyl N-(4-methylphenyl)-N-sulfinooxycarbamate
SMILESCc1ccc(N(OS(=O)O)C(=O)OCc2ccccc2)cc1
InChIInChI=1S/C15H15NO5S/c1-12-7-9-14(10-8-12)16(21-22(18)19)15(17)20-11-13-5-3-2-4-6-13/h2-10H,11H2,1H3,(H,18,19)
InChIKeyYKEMMGROEWYESG-UHFFFAOYSA-N
MW321.35 g/mol
LogP3.21
Rot. Bonds5

About benzyl N-(4-methylphenyl)-N-sulfinooxycarbamate

benzyl N-(4-methylphenyl)-N-sulfinooxycarbamate (PubChem CID 57213579) has the molecular formula C15H15NO5S and a molecular weight of 321.35 g/mol. Its IUPAC name is benzyl N-(4-methylphenyl)-N-sulfinooxycarbamate.

Molecular Properties

Compound Namebenzyl N-(4-methylphenyl)-N-sulfinooxycarbamate
PubChem CID57213579
Molecular FormulaC15H15NO5S
Molecular Weight321.35 g/mol
Exact Mass321.07
IUPAC Namebenzyl N-(4-methylphenyl)-N-sulfinooxycarbamate
SMILESCc1ccc(N(OS(=O)O)C(=O)OCc2ccccc2)cc1
InChIInChI=1S/C15H15NO5S/c1-12-7-9-14(10-8-12)16(21-22(18)19)15(17)20-11-13-5-3-2-4-6-13/h2-10H,11H2,1H3,(H,18,19)
InChIKeyYKEMMGROEWYESG-UHFFFAOYSA-N
XLogP3.21
TPSA76.07 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.35
LogP ≤ 53.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

benzyl N-ethoxy-N-phenylcarbamate
CID 175623586
benzyl N-(4-chloro-3-oxobutyl)-N-(4-methylphenyl)carbamate
CID 104700936
methyl 4-[phenylmethoxy(phenylmethoxycarbonyl)amino]benzoate
CID 166448168
benzyl N,N-dimethylcarbamate
CID 12963450
benzyl (4-methylphenyl) carbonate
CID 118690287
benzyl carbonochloridate;toluene
CID 86663382
benzyl N-amino-N-phenylcarbamate
CID 54267520
benzyl(phenylmethoxycarbonyl)carbamic acid;N,N-dimethylmethanamine
CID 175696861
2-[bis(phenylmethoxycarbonyl)amino]propanoic acid
CID 18466015
ethyl 2-[methyl(phenylmethoxycarbonyl)amino]propanoate
CID 59729658
benzyl N-acetyl-N-aminocarbamate
CID 67604274
(4-methylphenyl)methyl 3-phenylpropyl carbonate
CID 22889315

Frequently Asked Questions

What is the IUPAC name of benzyl N-(4-methylphenyl)-N-sulfinooxycarbamate?
The IUPAC name of benzyl N-(4-methylphenyl)-N-sulfinooxycarbamate (CID 57213579) is benzyl N-(4-methylphenyl)-N-sulfinooxycarbamate.
What is the SMILES notation for benzyl N-(4-methylphenyl)-N-sulfinooxycarbamate?
The canonical SMILES for benzyl N-(4-methylphenyl)-N-sulfinooxycarbamate is Cc1ccc(N(OS(=O)O)C(=O)OCc2ccccc2)cc1.
What is the InChIKey of benzyl N-(4-methylphenyl)-N-sulfinooxycarbamate?
The InChIKey is YKEMMGROEWYESG-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H15NO5S/c1-12-7-9-14(10-8-12)16(21-22(18)19)15(17)20-11-13-5-3-2-4-6-13/h2-10H,11H2,1H3,(H,18,19).
What are the key properties of benzyl N-(4-methylphenyl)-N-sulfinooxycarbamate?
benzyl N-(4-methylphenyl)-N-sulfinooxycarbamate has a molecular weight of 321.35 g/mol, XLogP of 3.21, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl N-(4-methylphenyl)-N-sulfinooxycarbamate is sourced from PubChem (CID 57213579), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).