sodium (3,4-dihydroxyphenyl)methanesulfonate

C7H7NaO5S — CID 23706992

IUPACsodium (3,4-dihydroxyphenyl)methanesulfonate
SMILESO=S(=O)([O-])Cc1ccc(O)c(O)c1.[Na+]
InChIInChI=1S/C7H8O5S.Na/c8-6-2-1-5(3-7(6)9)4-13(10,11)12;/h1-3,8-9H,4H2,(H,10,11,12);/q;+1/p-1
InChIKeyXHVRREMDLKPBGM-UHFFFAOYSA-M
MW226.18 g/mol
LogP-2.85
Rot. Bonds2

About sodium (3,4-dihydroxyphenyl)methanesulfonate

sodium (3,4-dihydroxyphenyl)methanesulfonate (PubChem CID 23706992) has the molecular formula C7H7NaO5S and a molecular weight of 226.18 g/mol. Its IUPAC name is sodium (3,4-dihydroxyphenyl)methanesulfonate.

Molecular Properties

Compound Namesodium (3,4-dihydroxyphenyl)methanesulfonate
PubChem CID23706992
Molecular FormulaC7H7NaO5S
Molecular Weight226.18 g/mol
Exact Mass225.99
IUPAC Namesodium (3,4-dihydroxyphenyl)methanesulfonate
SMILESO=S(=O)([O-])Cc1ccc(O)c(O)c1.[Na+]
InChIInChI=1S/C7H8O5S.Na/c8-6-2-1-5(3-7(6)9)4-13(10,11)12;/h1-3,8-9H,4H2,(H,10,11,12);/q;+1/p-1
InChIKeyXHVRREMDLKPBGM-UHFFFAOYSA-M
XLogP-2.85
TPSA97.66 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500226.18
LogP ≤ 5-2.85
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'catechol_A(92)', 'substructure': 'N/A'}, {'alert_name': 'catechol', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Related Compounds

sodium (4-chlorophenyl)methanesulfonate
CID 23691083
[(3,4-dihydroxyphenyl)methylamino]methanesulfonic acid
CID 83291612
sodium (4-benzoylphenyl)methanesulfonate
CID 23668166
sodium chloro-[4-(sulfonatomethyl)phenyl]mercury
CID 23719479
4-[[2-[(3,4-dihydroxyphenyl)methyl]cyclopentyl]methyl]benzene-1,2-diol
CID 22168464
2-(3,4-dihydroxyphenyl)acetic acid
CID 547
4-(nitrosomethyl)benzene-1,2-diol
CID 54043215
4-[(2R)-3-(3,4-dihydroxyphenyl)-2-methylpropyl]benzenesulfonic acid
CID 150524950
sodium [4-(methylcarbamoyl)phenyl]methanesulfonate
CID 59940234
2-methyl-4-(methylsulfonylmethyl)phenol
CID 117220099
2-amino-4-(methylsulfonylmethyl)phenol
CID 117221684
cerium(3+);phenylmethanesulfonate
CID 141496553

Frequently Asked Questions

What is the IUPAC name of sodium (3,4-dihydroxyphenyl)methanesulfonate?
The IUPAC name of sodium (3,4-dihydroxyphenyl)methanesulfonate (CID 23706992) is sodium (3,4-dihydroxyphenyl)methanesulfonate.
What is the SMILES notation for sodium (3,4-dihydroxyphenyl)methanesulfonate?
The canonical SMILES for sodium (3,4-dihydroxyphenyl)methanesulfonate is O=S(=O)([O-])Cc1ccc(O)c(O)c1.[Na+].
What is the InChIKey of sodium (3,4-dihydroxyphenyl)methanesulfonate?
The InChIKey is XHVRREMDLKPBGM-UHFFFAOYSA-M. The full InChI is InChI=1S/C7H8O5S.Na/c8-6-2-1-5(3-7(6)9)4-13(10,11)12;/h1-3,8-9H,4H2,(H,10,11,12);/q;+1/p-1.
What are the key properties of sodium (3,4-dihydroxyphenyl)methanesulfonate?
sodium (3,4-dihydroxyphenyl)methanesulfonate has a molecular weight of 226.18 g/mol, XLogP of -2.85, 2 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for sodium (3,4-dihydroxyphenyl)methanesulfonate is sourced from PubChem (CID 23706992), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).