sodium 2-aminoethylsulfonyl carbonate

C3H6NNaO5S — CID 174662764

IUPACsodium 2-aminoethylsulfonyl carbonate
SMILESNCCS(=O)(=O)OC(=O)[O-].[Na+]
InChIInChI=1S/C3H7NO5S.Na/c4-1-2-10(7,8)9-3(5)6;/h1-2,4H2,(H,5,6);/q;+1/p-1
InChIKeyTUWNNFIDYJSSHS-UHFFFAOYSA-M
MW191.14 g/mol
LogP-5.36
Rot. Bonds3

About sodium 2-aminoethylsulfonyl carbonate

sodium 2-aminoethylsulfonyl carbonate (PubChem CID 174662764) has the molecular formula C3H6NNaO5S and a molecular weight of 191.14 g/mol. Its IUPAC name is sodium 2-aminoethylsulfonyl carbonate.

Molecular Properties

Compound Namesodium 2-aminoethylsulfonyl carbonate
PubChem CID174662764
Molecular FormulaC3H6NNaO5S
Molecular Weight191.14 g/mol
Exact Mass190.99
IUPAC Namesodium 2-aminoethylsulfonyl carbonate
SMILESNCCS(=O)(=O)OC(=O)[O-].[Na+]
InChIInChI=1S/C3H7NO5S.Na/c4-1-2-10(7,8)9-3(5)6;/h1-2,4H2,(H,5,6);/q;+1/p-1
InChIKeyTUWNNFIDYJSSHS-UHFFFAOYSA-M
XLogP-5.36
TPSA109.52 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500191.14
LogP ≤ 5-5.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

hydroxymethyl 2-aminoethanesulfonate
CID 54486591
2-aminoethylsulfonyl 2,2-diaminopropanoate
CID 87807232
2-aminoethylsulfonyl 2-propylpentanoate
CID 91070994
nitro 2-aminoethanesulfonate
CID 87409443
sodium;hydride;2-hydroxypropyl 2-aminoethanesulfonate
CID 175347069
propyl 2-aminoethanesulfonate
CID 54028272
2-aminoethylsulfonyl 2-methyldodecanoate
CID 175407846
zinc sulfo carbonate
CID 23463769
3-aminopropylsulfonyl 2-hydroxypropanoate;ethane-1,2-diamine
CID 175285928
2-aminoethyl carbonate;copper(1+)
CID 174481265
2-aminoethylsulfonyl pentacosa-10,12-diynoate
CID 54401248
[(Z)-2-oxononadec-10-enyl] 2-aminoethanesulfonate
CID 87327910

Frequently Asked Questions

What is the IUPAC name of sodium 2-aminoethylsulfonyl carbonate?
The IUPAC name of sodium 2-aminoethylsulfonyl carbonate (CID 174662764) is sodium 2-aminoethylsulfonyl carbonate.
What is the SMILES notation for sodium 2-aminoethylsulfonyl carbonate?
The canonical SMILES for sodium 2-aminoethylsulfonyl carbonate is NCCS(=O)(=O)OC(=O)[O-].[Na+].
What is the InChIKey of sodium 2-aminoethylsulfonyl carbonate?
The InChIKey is TUWNNFIDYJSSHS-UHFFFAOYSA-M. The full InChI is InChI=1S/C3H7NO5S.Na/c4-1-2-10(7,8)9-3(5)6;/h1-2,4H2,(H,5,6);/q;+1/p-1.
What are the key properties of sodium 2-aminoethylsulfonyl carbonate?
sodium 2-aminoethylsulfonyl carbonate has a molecular weight of 191.14 g/mol, XLogP of -5.36, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for sodium 2-aminoethylsulfonyl carbonate is sourced from PubChem (CID 174662764), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).