trisodium;2-(carboxymethyl)-1-sulfopropane-1,2,3-tricarboxylic acid

C8H10Na3O11S+3 — CID 66557976

IUPACtrisodium;2-(carboxymethyl)-1-sulfopropane-1,2,3-tricarboxylic acid
SMILESO=C(O)CC(CC(=O)O)(C(=O)O)C(C(=O)O)S(=O)(=O)O.[Na+].[Na+].[Na+]
InChIInChI=1S/C8H10O11S.3Na/c9-3(10)1-8(7(15)16,2-4(11)12)5(6(13)14)20(17,18)19;;;/h5H,1-2H2,(H,9,10)(H,11,12)(H,13,14)(H,15,16)(H,17,18,19);;;/q;3*+1
InChIKeyNBHRBGXCBWOUEG-UHFFFAOYSA-N
MW383.19 g/mol
LogP-10.64
Rot. Bonds8

About trisodium;2-(carboxymethyl)-1-sulfopropane-1,2,3-tricarboxylic acid

trisodium;2-(carboxymethyl)-1-sulfopropane-1,2,3-tricarboxylic acid (PubChem CID 66557976) has the molecular formula C8H10Na3O11S+3 and a molecular weight of 383.19 g/mol. Its IUPAC name is trisodium;2-(carboxymethyl)-1-sulfopropane-1,2,3-tricarboxylic acid.

Molecular Properties

Compound Nametrisodium;2-(carboxymethyl)-1-sulfopropane-1,2,3-tricarboxylic acid
PubChem CID66557976
Molecular FormulaC8H10Na3O11S+3
Molecular Weight383.19 g/mol
Exact Mass382.96
IUPAC Nametrisodium;2-(carboxymethyl)-1-sulfopropane-1,2,3-tricarboxylic acid
SMILESO=C(O)CC(CC(=O)O)(C(=O)O)C(C(=O)O)S(=O)(=O)O.[Na+].[Na+].[Na+]
InChIInChI=1S/C8H10O11S.3Na/c9-3(10)1-8(7(15)16,2-4(11)12)5(6(13)14)20(17,18)19;;;/h5H,1-2H2,(H,9,10)(H,11,12)(H,13,14)(H,15,16)(H,17,18,19);;;/q;3*+1
InChIKeyNBHRBGXCBWOUEG-UHFFFAOYSA-N
XLogP-10.64
TPSA203.57 Ų
H-Bond Donors5
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500383.19
LogP ≤ 5-10.64
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

2-hexyl-2-octyl-3-sulfobutanedioic acid
CID 88666278
2,4-bis(carboxymethyl)pentane-1,2,3,4,5-pentacarboxylic acid
CID 129081970
azane;2,2-didodecyl-3-sulfobutanedioic acid
CID 173238883
2-butyl-2-nonyl-3-sulfobutanedioic acid
CID 88777214
azane;2,2-dihexyl-3-sulfobutanedioic acid
CID 173036583
CID 87087473
CID 87087473
azane;2,2-di(pentadecyl)-3-sulfobutanedioic acid
CID 173238893
2,2-bis(5-methyl-2-propylhexyl)-3-sulfobutanedioic acid
CID 177306923
(E)-but-2-enedioic acid;2,2-dioctyl-3-sulfobutanedioic acid
CID 162308281
trisodium;2-(carboxymethyl)-1-phosphonopropane-1,2,3-tricarboxylic acid
CID 66557974
2-dodecyl-2-(3-methylbutyl)-3-sulfobutanedioic acid
CID 22623553
2,2-bis(2-pentadecoxyethyl)-3-sulfobutanedioic acid
CID 142735513

Frequently Asked Questions

What is the IUPAC name of trisodium;2-(carboxymethyl)-1-sulfopropane-1,2,3-tricarboxylic acid?
The IUPAC name of trisodium;2-(carboxymethyl)-1-sulfopropane-1,2,3-tricarboxylic acid (CID 66557976) is trisodium;2-(carboxymethyl)-1-sulfopropane-1,2,3-tricarboxylic acid.
What is the SMILES notation for trisodium;2-(carboxymethyl)-1-sulfopropane-1,2,3-tricarboxylic acid?
The canonical SMILES for trisodium;2-(carboxymethyl)-1-sulfopropane-1,2,3-tricarboxylic acid is O=C(O)CC(CC(=O)O)(C(=O)O)C(C(=O)O)S(=O)(=O)O.[Na+].[Na+].[Na+].
What is the InChIKey of trisodium;2-(carboxymethyl)-1-sulfopropane-1,2,3-tricarboxylic acid?
The InChIKey is NBHRBGXCBWOUEG-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H10O11S.3Na/c9-3(10)1-8(7(15)16,2-4(11)12)5(6(13)14)20(17,18)19;;;/h5H,1-2H2,(H,9,10)(H,11,12)(H,13,14)(H,15,16)(H,17,18,19);;;/q;3*+1.
What are the key properties of trisodium;2-(carboxymethyl)-1-sulfopropane-1,2,3-tricarboxylic acid?
trisodium;2-(carboxymethyl)-1-sulfopropane-1,2,3-tricarboxylic acid has a molecular weight of 383.19 g/mol, XLogP of -10.64, 8 rotatable bonds, 5 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for trisodium;2-(carboxymethyl)-1-sulfopropane-1,2,3-tricarboxylic acid is sourced from PubChem (CID 66557976), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).