ethane;2-hydroxy-5-sulfobenzoic acid

C9H12O6S — CID 143907682

IUPACethane;2-hydroxy-5-sulfobenzoic acid
SMILESCC.O=C(O)c1cc(S(=O)(=O)O)ccc1O
InChIInChI=1S/C7H6O6S.C2H6/c8-6-2-1-4(14(11,12)13)3-5(6)7(9)10;1-2/h1-3,8H,(H,9,10)(H,11,12,13);1-2H3
InChIKeyPMNCWAAJGCGOCD-UHFFFAOYSA-N
MW248.26 g/mol
LogP1.36
Rot. Bonds2

About ethane;2-hydroxy-5-sulfobenzoic acid

ethane;2-hydroxy-5-sulfobenzoic acid (PubChem CID 143907682) has the molecular formula C9H12O6S and a molecular weight of 248.26 g/mol. Its IUPAC name is ethane;2-hydroxy-5-sulfobenzoic acid.

Molecular Properties

Compound Nameethane;2-hydroxy-5-sulfobenzoic acid
PubChem CID143907682
Molecular FormulaC9H12O6S
Molecular Weight248.26 g/mol
Exact Mass248.04
IUPAC Nameethane;2-hydroxy-5-sulfobenzoic acid
SMILESCC.O=C(O)c1cc(S(=O)(=O)O)ccc1O
InChIInChI=1S/C7H6O6S.C2H6/c8-6-2-1-4(14(11,12)13)3-5(6)7(9)10;1-2/h1-3,8H,(H,9,10)(H,11,12,13);1-2H3
InChIKeyPMNCWAAJGCGOCD-UHFFFAOYSA-N
XLogP1.36
TPSA111.90 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500248.26
LogP ≤ 51.36
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze ethane;2-hydroxy-5-sulfobenzoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

disodium;hydride;2-hydroxy-5-sulfobenzoic acid
CID 173215805
sodium;hydride;2-hydroxy-5-sulfobenzoic acid;hydrochloride
CID 175438165
ethane-1,2-diol;2-hydroxy-5-sulfobenzoic acid;dihydrate
CID 175240045
acetic acid;2-hydroxy-5-sulfobenzoic acid;propanoic acid
CID 161008670
guanidine;2-hydroxy-5-sulfobenzoic acid;propan-2-ol
CID 157150038
CID 173341839
CID 173341839
5-[[(3-carboxy-4-hydroxyphenyl)sulfonylamino]sulfamoyl]-2-hydroxybenzoic acid
CID 170854611
2-(2-carboxy-4-sulfophenyl)-5-sulfobenzoic acid
CID 178078504
4-sulfophthalic acid;trihydrochloride
CID 173375578
5-[[4-[(3-carboxy-4-hydroxyphenyl)sulfonylamino]phenyl]sulfamoyl]-2-hydroxybenzoic acid
CID 25046771
2-(dimethylamino)-5-sulfobenzoic acid
CID 23569701
2-hydroxy-5-(2-methylpropylsulfamoyl)benzoic acid
CID 14490063

Frequently Asked Questions

What is the IUPAC name of ethane;2-hydroxy-5-sulfobenzoic acid?
The IUPAC name of ethane;2-hydroxy-5-sulfobenzoic acid (CID 143907682) is ethane;2-hydroxy-5-sulfobenzoic acid.
What is the SMILES notation for ethane;2-hydroxy-5-sulfobenzoic acid?
The canonical SMILES for ethane;2-hydroxy-5-sulfobenzoic acid is CC.O=C(O)c1cc(S(=O)(=O)O)ccc1O.
What is the InChIKey of ethane;2-hydroxy-5-sulfobenzoic acid?
The InChIKey is PMNCWAAJGCGOCD-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H6O6S.C2H6/c8-6-2-1-4(14(11,12)13)3-5(6)7(9)10;1-2/h1-3,8H,(H,9,10)(H,11,12,13);1-2H3.
What are the key properties of ethane;2-hydroxy-5-sulfobenzoic acid?
ethane;2-hydroxy-5-sulfobenzoic acid has a molecular weight of 248.26 g/mol, XLogP of 1.36, 2 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;2-hydroxy-5-sulfobenzoic acid is sourced from PubChem (CID 143907682), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).