sodium 2-[(4-acetamidophenoxy)carbonylamino]ethanesulfinate

C11H13N2NaO5S — CID 71535647

IUPACsodium 2-[(4-acetamidophenoxy)carbonylamino]ethanesulfinate
SMILESCC(=O)Nc1ccc(OC(=O)NCCS(=O)[O-])cc1.[Na+]
InChIInChI=1S/C11H14N2O5S.Na/c1-8(14)13-9-2-4-10(5-3-9)18-11(15)12-6-7-19(16)17;/h2-5H,6-7H2,1H3,(H,12,15)(H,13,14)(H,16,17);/q;+1/p-1
InChIKeySYQUKTWYYPFLTP-UHFFFAOYSA-M
MW308.29 g/mol
LogP-2.38
Rot. Bonds5

About sodium 2-[(4-acetamidophenoxy)carbonylamino]ethanesulfinate

sodium 2-[(4-acetamidophenoxy)carbonylamino]ethanesulfinate (PubChem CID 71535647) has the molecular formula C11H13N2NaO5S and a molecular weight of 308.29 g/mol. Its IUPAC name is sodium 2-[(4-acetamidophenoxy)carbonylamino]ethanesulfinate.

Molecular Properties

Compound Namesodium 2-[(4-acetamidophenoxy)carbonylamino]ethanesulfinate
PubChem CID71535647
Molecular FormulaC11H13N2NaO5S
Molecular Weight308.29 g/mol
Exact Mass308.04
IUPAC Namesodium 2-[(4-acetamidophenoxy)carbonylamino]ethanesulfinate
SMILESCC(=O)Nc1ccc(OC(=O)NCCS(=O)[O-])cc1.[Na+]
InChIInChI=1S/C11H14N2O5S.Na/c1-8(14)13-9-2-4-10(5-3-9)18-11(15)12-6-7-19(16)17;/h2-5H,6-7H2,1H3,(H,12,15)(H,13,14)(H,16,17);/q;+1/p-1
InChIKeySYQUKTWYYPFLTP-UHFFFAOYSA-M
XLogP-2.38
TPSA107.56 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.29
LogP ≤ 5-2.38
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

(4-acetamidophenyl) N-(2-chloroethyl)carbamate
CID 18922279
bis(4-acetamidophenyl) propanedioate
CID 58435595
(4-acetamidophenyl) N-phenylcarbamate
CID 58706000
[4-(2-methylprop-2-enoylamino)phenyl] N-[2-[2-[2-[[4-(3-methyl-2-oxobut-3-enyl)phenoxy]carbonylamino]ethoxymethyl]-3-[2-[[4-(2-methylprop-2-enoylamino)phenoxy]carbonylamino]ethoxy]-2-[2-[[4-(2-methylprop-2-enoylamino)phenoxy]carbonylamino]ethoxymethyl]propoxy]ethyl]carbamate
CID 134552296
[4-(2-methylprop-2-enoylamino)phenyl] 8-[[4-(3-methyl-2-oxobut-3-enyl)phenoxy]carbonylamino]octanoate
CID 158632418
(4-methylphenyl) 2-[(4-acetamidobenzoyl)amino]acetate
CID 110670540
(4-acetamidophenyl) N-(3-ethylphenyl)carbamate
CID 3406901
(4-acetamidophenyl) 2-(4-bromophenyl)acetate
CID 26188194
(4-acetamidophenyl) 2-(4-chlorophenyl)acetate
CID 4938737
1-[(4-acetamidophenoxy)carbonylamino]ethanesulfonic acid
CID 89461771
tert-butyl N-[2-(4-acetamidoanilino)ethyl]carbamate
CID 115628869
(4-acetylphenyl) N-(4-methyl-3-oxopent-4-enyl)carbamate
CID 67894471

Frequently Asked Questions

What is the IUPAC name of sodium 2-[(4-acetamidophenoxy)carbonylamino]ethanesulfinate?
The IUPAC name of sodium 2-[(4-acetamidophenoxy)carbonylamino]ethanesulfinate (CID 71535647) is sodium 2-[(4-acetamidophenoxy)carbonylamino]ethanesulfinate.
What is the SMILES notation for sodium 2-[(4-acetamidophenoxy)carbonylamino]ethanesulfinate?
The canonical SMILES for sodium 2-[(4-acetamidophenoxy)carbonylamino]ethanesulfinate is CC(=O)Nc1ccc(OC(=O)NCCS(=O)[O-])cc1.[Na+].
What is the InChIKey of sodium 2-[(4-acetamidophenoxy)carbonylamino]ethanesulfinate?
The InChIKey is SYQUKTWYYPFLTP-UHFFFAOYSA-M. The full InChI is InChI=1S/C11H14N2O5S.Na/c1-8(14)13-9-2-4-10(5-3-9)18-11(15)12-6-7-19(16)17;/h2-5H,6-7H2,1H3,(H,12,15)(H,13,14)(H,16,17);/q;+1/p-1.
What are the key properties of sodium 2-[(4-acetamidophenoxy)carbonylamino]ethanesulfinate?
sodium 2-[(4-acetamidophenoxy)carbonylamino]ethanesulfinate has a molecular weight of 308.29 g/mol, XLogP of -2.38, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for sodium 2-[(4-acetamidophenoxy)carbonylamino]ethanesulfinate is sourced from PubChem (CID 71535647), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).