acetic acid;2-hydroxy-5-sulfobenzoic acid;propanoic acid

C12H16O10S — CID 161008670

IUPACacetic acid;2-hydroxy-5-sulfobenzoic acid;propanoic acid
SMILESCC(=O)O.CCC(=O)O.O=C(O)c1cc(S(=O)(=O)O)ccc1O
InChIInChI=1S/C7H6O6S.C3H6O2.C2H4O2/c8-6-2-1-4(14(11,12)13)3-5(6)7(9)10;1-2-3(4)5;1-2(3)4/h1-3,8H,(H,9,10)(H,11,12,13);2H2,1H3,(H,4,5);1H3,(H,3,4)
InChIKeyTWVOPEAZGPNMFD-UHFFFAOYSA-N
MW352.32 g/mol
LogP0.91
Rot. Bonds3

About acetic acid;2-hydroxy-5-sulfobenzoic acid;propanoic acid

acetic acid;2-hydroxy-5-sulfobenzoic acid;propanoic acid (PubChem CID 161008670) has the molecular formula C12H16O10S and a molecular weight of 352.32 g/mol. Its IUPAC name is acetic acid;2-hydroxy-5-sulfobenzoic acid;propanoic acid.

Molecular Properties

Compound Nameacetic acid;2-hydroxy-5-sulfobenzoic acid;propanoic acid
PubChem CID161008670
Molecular FormulaC12H16O10S
Molecular Weight352.32 g/mol
Exact Mass352.05
IUPAC Nameacetic acid;2-hydroxy-5-sulfobenzoic acid;propanoic acid
SMILESCC(=O)O.CCC(=O)O.O=C(O)c1cc(S(=O)(=O)O)ccc1O
InChIInChI=1S/C7H6O6S.C3H6O2.C2H4O2/c8-6-2-1-4(14(11,12)13)3-5(6)7(9)10;1-2-3(4)5;1-2(3)4/h1-3,8H,(H,9,10)(H,11,12,13);2H2,1H3,(H,4,5);1H3,(H,3,4)
InChIKeyTWVOPEAZGPNMFD-UHFFFAOYSA-N
XLogP0.91
TPSA186.50 Ų
H-Bond Donors5
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.32
LogP ≤ 50.91
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

ethane;2-hydroxy-5-sulfobenzoic acid
CID 143907682
disodium;hydride;2-hydroxy-5-sulfobenzoic acid
CID 173215805
ethane-1,2-diol;2-hydroxy-5-sulfobenzoic acid;dihydrate
CID 175240045
sodium;hydride;2-hydroxy-5-sulfobenzoic acid;hydrochloride
CID 175438165
guanidine;2-hydroxy-5-sulfobenzoic acid;propan-2-ol
CID 157150038
CID 173341839
CID 173341839
3-carboxy-4-hydroxybenzenesulfonate;carboxymethylazanium
CID 139086437
5-(ethoxysulfamoyl)-2-hydroxybenzoic acid
CID 60700742
5-[[(3-carboxy-4-hydroxyphenyl)sulfonylamino]sulfamoyl]-2-hydroxybenzoic acid
CID 170854611
4-sulfophthalic acid;trihydrochloride
CID 173375578
2-(2-carboxy-4-sulfophenyl)-5-sulfobenzoic acid
CID 178078504
benzenesulfonic acid;propanoic acid
CID 6713682

Frequently Asked Questions

What is the IUPAC name of acetic acid;2-hydroxy-5-sulfobenzoic acid;propanoic acid?
The IUPAC name of acetic acid;2-hydroxy-5-sulfobenzoic acid;propanoic acid (CID 161008670) is acetic acid;2-hydroxy-5-sulfobenzoic acid;propanoic acid.
What is the SMILES notation for acetic acid;2-hydroxy-5-sulfobenzoic acid;propanoic acid?
The canonical SMILES for acetic acid;2-hydroxy-5-sulfobenzoic acid;propanoic acid is CC(=O)O.CCC(=O)O.O=C(O)c1cc(S(=O)(=O)O)ccc1O.
What is the InChIKey of acetic acid;2-hydroxy-5-sulfobenzoic acid;propanoic acid?
The InChIKey is TWVOPEAZGPNMFD-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H6O6S.C3H6O2.C2H4O2/c8-6-2-1-4(14(11,12)13)3-5(6)7(9)10;1-2-3(4)5;1-2(3)4/h1-3,8H,(H,9,10)(H,11,12,13);2H2,1H3,(H,4,5);1H3,(H,3,4).
What are the key properties of acetic acid;2-hydroxy-5-sulfobenzoic acid;propanoic acid?
acetic acid;2-hydroxy-5-sulfobenzoic acid;propanoic acid has a molecular weight of 352.32 g/mol, XLogP of 0.91, 3 rotatable bonds, 5 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for acetic acid;2-hydroxy-5-sulfobenzoic acid;propanoic acid is sourced from PubChem (CID 161008670), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).