ethane-1,2-diol;2-hydroxy-5-sulfobenzoic acid;dihydrate

C9H16O10S — CID 175240045

IUPACethane-1,2-diol;2-hydroxy-5-sulfobenzoic acid;dihydrate
SMILESO.O.O=C(O)c1cc(S(=O)(=O)O)ccc1O.OCCO
InChIInChI=1S/C7H6O6S.C2H6O2.2H2O/c8-6-2-1-4(14(11,12)13)3-5(6)7(9)10;3-1-2-4;;/h1-3,8H,(H,9,10)(H,11,12,13);3-4H,1-2H2;2*1H2
InChIKeySJDJRHPPNFRASQ-UHFFFAOYSA-N
MW316.28 g/mol
LogP-2.34
Rot. Bonds3

About ethane-1,2-diol;2-hydroxy-5-sulfobenzoic acid;dihydrate

ethane-1,2-diol;2-hydroxy-5-sulfobenzoic acid;dihydrate (PubChem CID 175240045) has the molecular formula C9H16O10S and a molecular weight of 316.28 g/mol. Its IUPAC name is ethane-1,2-diol;2-hydroxy-5-sulfobenzoic acid;dihydrate.

Molecular Properties

Compound Nameethane-1,2-diol;2-hydroxy-5-sulfobenzoic acid;dihydrate
PubChem CID175240045
Molecular FormulaC9H16O10S
Molecular Weight316.28 g/mol
Exact Mass316.05
IUPAC Nameethane-1,2-diol;2-hydroxy-5-sulfobenzoic acid;dihydrate
SMILESO.O.O=C(O)c1cc(S(=O)(=O)O)ccc1O.OCCO
InChIInChI=1S/C7H6O6S.C2H6O2.2H2O/c8-6-2-1-4(14(11,12)13)3-5(6)7(9)10;3-1-2-4;;/h1-3,8H,(H,9,10)(H,11,12,13);3-4H,1-2H2;2*1H2
InChIKeySJDJRHPPNFRASQ-UHFFFAOYSA-N
XLogP-2.34
TPSA215.36 Ų
H-Bond Donors5
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.28
LogP ≤ 5-2.34
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
sodium;hydride;2-hydroxy-5-sulfobenzoic acid;hydrochloride
CID 175438165
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
3-carboxy-4-hydroxybenzenesulfonate;carboxymethylazanium
CID 139086437
5-[[4-[(3-carboxy-4-hydroxyphenyl)sulfonylamino]phenyl]sulfamoyl]-2-hydroxybenzoic acid
CID 25046771
5-(2-bromoprop-2-enylsulfamoyl)-2-hydroxybenzoic acid
CID 113464976

Frequently Asked Questions

What is the IUPAC name of ethane-1,2-diol;2-hydroxy-5-sulfobenzoic acid;dihydrate?
The IUPAC name of ethane-1,2-diol;2-hydroxy-5-sulfobenzoic acid;dihydrate (CID 175240045) is ethane-1,2-diol;2-hydroxy-5-sulfobenzoic acid;dihydrate.
What is the SMILES notation for ethane-1,2-diol;2-hydroxy-5-sulfobenzoic acid;dihydrate?
The canonical SMILES for ethane-1,2-diol;2-hydroxy-5-sulfobenzoic acid;dihydrate is O.O.O=C(O)c1cc(S(=O)(=O)O)ccc1O.OCCO.
What is the InChIKey of ethane-1,2-diol;2-hydroxy-5-sulfobenzoic acid;dihydrate?
The InChIKey is SJDJRHPPNFRASQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H6O6S.C2H6O2.2H2O/c8-6-2-1-4(14(11,12)13)3-5(6)7(9)10;3-1-2-4;;/h1-3,8H,(H,9,10)(H,11,12,13);3-4H,1-2H2;2*1H2.
What are the key properties of ethane-1,2-diol;2-hydroxy-5-sulfobenzoic acid;dihydrate?
ethane-1,2-diol;2-hydroxy-5-sulfobenzoic acid;dihydrate has a molecular weight of 316.28 g/mol, XLogP of -2.34, 3 rotatable bonds, 5 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethane-1,2-diol;2-hydroxy-5-sulfobenzoic acid;dihydrate is sourced from PubChem (CID 175240045), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).