2-aminoethane-1,1,1-trisulfonic acid;azane

C2H10N2O9S3 — CID 174764553

IUPAC2-aminoethane-1,1,1-trisulfonic acid;azane
SMILESN.NCC(S(=O)(=O)O)(S(=O)(=O)O)S(=O)(=O)O
InChIInChI=1S/C2H7NO9S3.H3N/c3-1-2(13(4,5)6,14(7,8)9)15(10,11)12;/h1,3H2,(H,4,5,6)(H,7,8,9)(H,10,11,12);1H3
InChIKeyNCEIFGSSEJFGOO-UHFFFAOYSA-N
MW302.31 g/mol
LogP-2.58
Rot. Bonds4

About 2-aminoethane-1,1,1-trisulfonic acid;azane

2-aminoethane-1,1,1-trisulfonic acid;azane (PubChem CID 174764553) has the molecular formula C2H10N2O9S3 and a molecular weight of 302.31 g/mol. Its IUPAC name is 2-aminoethane-1,1,1-trisulfonic acid;azane.

Molecular Properties

Compound Name2-aminoethane-1,1,1-trisulfonic acid;azane
PubChem CID174764553
Molecular FormulaC2H10N2O9S3
Molecular Weight302.31 g/mol
Exact Mass301.95
IUPAC Name2-aminoethane-1,1,1-trisulfonic acid;azane
SMILESN.NCC(S(=O)(=O)O)(S(=O)(=O)O)S(=O)(=O)O
InChIInChI=1S/C2H7NO9S3.H3N/c3-1-2(13(4,5)6,14(7,8)9)15(10,11)12;/h1,3H2,(H,4,5,6)(H,7,8,9)(H,10,11,12);1H3
InChIKeyNCEIFGSSEJFGOO-UHFFFAOYSA-N
XLogP-2.58
TPSA224.13 Ų
H-Bond Donors5
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.31
LogP ≤ 5-2.58
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Related Compounds

azane;ethane-1,2-diamine;sulfuric acid
CID 175425988
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CID 22184362
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CID 173214245
azane;ethane-1,2-diamine;palladium;sulfuric acid
CID 175400148
1-amino-3-hydroxy-2-methylpropane-2-sulfonic acid
CID 20539955
3-amino-2-methyl-2-sulfopropanoic acid
CID 20561416
4-(aminomethyl)hepta-1,6-diene-4-sulfonic acid
CID 22000775
azane;sulfamic acid
CID 172811731
2-aminoacetic acid;azane;sulfuric acid
CID 173374515
azane;osmium;tris(trifluoromethanesulfonic acid)
CID 85298772
4-(aminomethyl)-4-sulfoheptanedioic acid
CID 174920771
azane;sulfuric acid
CID 173165368

Frequently Asked Questions

What is the IUPAC name of 2-aminoethane-1,1,1-trisulfonic acid;azane?
The IUPAC name of 2-aminoethane-1,1,1-trisulfonic acid;azane (CID 174764553) is 2-aminoethane-1,1,1-trisulfonic acid;azane.
What is the SMILES notation for 2-aminoethane-1,1,1-trisulfonic acid;azane?
The canonical SMILES for 2-aminoethane-1,1,1-trisulfonic acid;azane is N.NCC(S(=O)(=O)O)(S(=O)(=O)O)S(=O)(=O)O.
What is the InChIKey of 2-aminoethane-1,1,1-trisulfonic acid;azane?
The InChIKey is NCEIFGSSEJFGOO-UHFFFAOYSA-N. The full InChI is InChI=1S/C2H7NO9S3.H3N/c3-1-2(13(4,5)6,14(7,8)9)15(10,11)12;/h1,3H2,(H,4,5,6)(H,7,8,9)(H,10,11,12);1H3.
What are the key properties of 2-aminoethane-1,1,1-trisulfonic acid;azane?
2-aminoethane-1,1,1-trisulfonic acid;azane has a molecular weight of 302.31 g/mol, XLogP of -2.58, 4 rotatable bonds, 5 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-aminoethane-1,1,1-trisulfonic acid;azane is sourced from PubChem (CID 174764553), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).