(4-methoxyphenyl) (ethoxycarbonylamino)-oxomethanesulfinate

C11H13NO6S — CID 91622296

IUPAC(4-methoxyphenyl) (ethoxycarbonylamino)-oxomethanesulfinate
SMILESCCOC(=O)NC(=O)S(=O)Oc1ccc(OC)cc1
InChIInChI=1S/C11H13NO6S/c1-3-17-10(13)12-11(14)19(15)18-9-6-4-8(16-2)5-7-9/h4-7H,3H2,1-2H3,(H,12,13,14)
InChIKeyRBLGOIFTFORELZ-UHFFFAOYSA-N
MW287.29 g/mol
LogP1.60
Rot. Bonds4

About (4-methoxyphenyl) (ethoxycarbonylamino)-oxomethanesulfinate

(4-methoxyphenyl) (ethoxycarbonylamino)-oxomethanesulfinate (PubChem CID 91622296) has the molecular formula C11H13NO6S and a molecular weight of 287.29 g/mol. Its IUPAC name is (4-methoxyphenyl) (ethoxycarbonylamino)-oxomethanesulfinate.

Molecular Properties

Compound Name(4-methoxyphenyl) (ethoxycarbonylamino)-oxomethanesulfinate
PubChem CID91622296
Molecular FormulaC11H13NO6S
Molecular Weight287.29 g/mol
Exact Mass287.05
IUPAC Name(4-methoxyphenyl) (ethoxycarbonylamino)-oxomethanesulfinate
SMILESCCOC(=O)NC(=O)S(=O)Oc1ccc(OC)cc1
InChIInChI=1S/C11H13NO6S/c1-3-17-10(13)12-11(14)19(15)18-9-6-4-8(16-2)5-7-9/h4-7H,3H2,1-2H3,(H,12,13,14)
InChIKeyRBLGOIFTFORELZ-UHFFFAOYSA-N
XLogP1.60
TPSA90.93 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.29
LogP ≤ 51.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze (4-methoxyphenyl) (ethoxycarbonylamino)-oxomethanesulfinate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

diethyl 2-[(S)-(ethoxycarbonylamino)-(4-methoxyphenyl)methyl]propanedioate
CID 7323007
ethyl N-(2,4-dimethoxyphenyl)carbamate
CID 2741048
diethyl 2-methylpropanedioate;1,4-dimethoxybenzene
CID 174542706
ethyl N-[2-cyano-3-(4-methoxyphenyl)prop-2-enoyl]carbamate
CID 3903053
ethyl N-[1-(4-methoxyphenyl)cyclopropyl]carbamate
CID 113091172
ethyl N-[3-(4-methoxyphenyl)prop-2-ynyl]carbamate
CID 90549022
ethyl N-[2-cyano-3-(4-methoxyanilino)prop-2-enoyl]carbamate
CID 3759870
[(ethoxycarbonylamino)-(4-methoxyphenyl)methyl]-methoxyphosphinic acid
CID 102076631
ethyl 4-methoxybenzoate;hydrochloride
CID 143432301
ethyl N-[2-(4-methoxyphenyl)sulfanylethyl]carbamate
CID 170992735
ethyl N-[(Z)-3-hydroxy-2-[(4-methoxyphenyl)iminomethyl]but-2-enoyl]carbamate
CID 135907083
ethyl N-[2-[ethyl-[2-[[(S)-(4-methoxyphenyl)-phenylmethyl]amino]-2-oxoethyl]amino]acetyl]carbamate
CID 8557018

Frequently Asked Questions

What is the IUPAC name of (4-methoxyphenyl) (ethoxycarbonylamino)-oxomethanesulfinate?
The IUPAC name of (4-methoxyphenyl) (ethoxycarbonylamino)-oxomethanesulfinate (CID 91622296) is (4-methoxyphenyl) (ethoxycarbonylamino)-oxomethanesulfinate.
What is the SMILES notation for (4-methoxyphenyl) (ethoxycarbonylamino)-oxomethanesulfinate?
The canonical SMILES for (4-methoxyphenyl) (ethoxycarbonylamino)-oxomethanesulfinate is CCOC(=O)NC(=O)S(=O)Oc1ccc(OC)cc1.
What is the InChIKey of (4-methoxyphenyl) (ethoxycarbonylamino)-oxomethanesulfinate?
The InChIKey is RBLGOIFTFORELZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13NO6S/c1-3-17-10(13)12-11(14)19(15)18-9-6-4-8(16-2)5-7-9/h4-7H,3H2,1-2H3,(H,12,13,14).
What are the key properties of (4-methoxyphenyl) (ethoxycarbonylamino)-oxomethanesulfinate?
(4-methoxyphenyl) (ethoxycarbonylamino)-oxomethanesulfinate has a molecular weight of 287.29 g/mol, XLogP of 1.60, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (4-methoxyphenyl) (ethoxycarbonylamino)-oxomethanesulfinate is sourced from PubChem (CID 91622296), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).