2-(phenoxycarbonylamino)ethyl methanesulfonate

C10H13NO5S — CID 87999644

IUPAC2-(phenoxycarbonylamino)ethyl methanesulfonate
SMILESCS(=O)(=O)OCCNC(=O)Oc1ccccc1
InChIInChI=1S/C10H13NO5S/c1-17(13,14)15-8-7-11-10(12)16-9-5-3-2-4-6-9/h2-6H,7-8H2,1H3,(H,11,12)
InChIKeyKZFOHZRMOGDETN-UHFFFAOYSA-N
MW259.28 g/mol
LogP0.75
Rot. Bonds5

About 2-(phenoxycarbonylamino)ethyl methanesulfonate

2-(phenoxycarbonylamino)ethyl methanesulfonate (PubChem CID 87999644) has the molecular formula C10H13NO5S and a molecular weight of 259.28 g/mol. Its IUPAC name is 2-(phenoxycarbonylamino)ethyl methanesulfonate.

Molecular Properties

Compound Name2-(phenoxycarbonylamino)ethyl methanesulfonate
PubChem CID87999644
Molecular FormulaC10H13NO5S
Molecular Weight259.28 g/mol
Exact Mass259.05
IUPAC Name2-(phenoxycarbonylamino)ethyl methanesulfonate
SMILESCS(=O)(=O)OCCNC(=O)Oc1ccccc1
InChIInChI=1S/C10H13NO5S/c1-17(13,14)15-8-7-11-10(12)16-9-5-3-2-4-6-9/h2-6H,7-8H2,1H3,(H,11,12)
InChIKeyKZFOHZRMOGDETN-UHFFFAOYSA-N
XLogP0.75
TPSA81.70 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500259.28
LogP ≤ 50.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

phenyl N-(2-nitrooxyethyl)carbamate
CID 15839956
phenyl N-(2-hydroxyethyl)carbamate
CID 10932043
phenyl N-(3-methoxypropyl)carbamate
CID 60636020
phenyl N-(3-amino-3-ethylpentyl)carbamate
CID 174465243
phenyl N-(4-methoxybutyl)carbamate
CID 61073944
2-methyl-4-(phenoxycarbonylamino)butanoic acid
CID 80540498
2-(ethoxycarbonylamino)ethyl methanesulfonate
CID 19775872
phenyl N-(2-methylsulfanylethyl)carbamate
CID 60637251
phenyl N-[2-(ethylamino)ethyl]carbamate
CID 62663322
phenyl N-(2-phenylethyl)carbamate
CID 12632743
phenyl N-(2-methylsulfanylpropyl)carbamate
CID 115759417
phenyl N-[2-(4-methylsulfonylpiperazin-1-yl)ethyl]carbamate
CID 110397608

Frequently Asked Questions

What is the IUPAC name of 2-(phenoxycarbonylamino)ethyl methanesulfonate?
The IUPAC name of 2-(phenoxycarbonylamino)ethyl methanesulfonate (CID 87999644) is 2-(phenoxycarbonylamino)ethyl methanesulfonate.
What is the SMILES notation for 2-(phenoxycarbonylamino)ethyl methanesulfonate?
The canonical SMILES for 2-(phenoxycarbonylamino)ethyl methanesulfonate is CS(=O)(=O)OCCNC(=O)Oc1ccccc1.
What is the InChIKey of 2-(phenoxycarbonylamino)ethyl methanesulfonate?
The InChIKey is KZFOHZRMOGDETN-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H13NO5S/c1-17(13,14)15-8-7-11-10(12)16-9-5-3-2-4-6-9/h2-6H,7-8H2,1H3,(H,11,12).
What are the key properties of 2-(phenoxycarbonylamino)ethyl methanesulfonate?
2-(phenoxycarbonylamino)ethyl methanesulfonate has a molecular weight of 259.28 g/mol, XLogP of 0.75, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(phenoxycarbonylamino)ethyl methanesulfonate is sourced from PubChem (CID 87999644), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).