sodium 3-(dihydroxymethyl)benzenesulfonate

C7H7NaO5S — CID 23703446

IUPACsodium 3-(dihydroxymethyl)benzenesulfonate
SMILESO=S(=O)([O-])c1cccc(C(O)O)c1.[Na+]
InChIInChI=1S/C7H8O5S.Na/c8-7(9)5-2-1-3-6(4-5)13(10,11)12;/h1-4,7-9H,(H,10,11,12);/q;+1/p-1
InChIKeyGIZDOZSHNUHPAZ-UHFFFAOYSA-M
MW226.19 g/mol
LogP-3.42
Rot. Bonds2

About sodium 3-(dihydroxymethyl)benzenesulfonate

sodium 3-(dihydroxymethyl)benzenesulfonate (PubChem CID 23703446) has the molecular formula C7H7NaO5S and a molecular weight of 226.19 g/mol. Its IUPAC name is sodium 3-(dihydroxymethyl)benzenesulfonate.

Molecular Properties

Compound Namesodium 3-(dihydroxymethyl)benzenesulfonate
PubChem CID23703446
Molecular FormulaC7H7NaO5S
Molecular Weight226.19 g/mol
Exact Mass225.99
IUPAC Namesodium 3-(dihydroxymethyl)benzenesulfonate
SMILESO=S(=O)([O-])c1cccc(C(O)O)c1.[Na+]
InChIInChI=1S/C7H8O5S.Na/c8-7(9)5-2-1-3-6(4-5)13(10,11)12;/h1-4,7-9H,(H,10,11,12);/q;+1/p-1
InChIKeyGIZDOZSHNUHPAZ-UHFFFAOYSA-M
XLogP-3.42
TPSA97.66 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500226.19
LogP ≤ 5-3.42
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Related Compounds

actinium;3-(dihydroxymethyl)benzenesulfonyl chloride
CID 58779273
sodium 3-methylbenzenesulfonate
CID 23684709
sodium 3-triphenylphosphaniumylbenzenesulfonate
CID 102467828
lithium 3-bromobenzenesulfonate
CID 139842272
silver 3-iodobenzenesulfonate
CID 139842142
sodium 3-tert-butylbenzenesulfonate
CID 176759035
bis(3-chlorobenzenesulfonate);mercury(2+)
CID 22604170
sodium 4-(1-hydroxyethyl)benzenesulfonate
CID 23692461
aluminum tris(3-iodobenzenesulfonate)
CID 22604124
potassium 3-aminobenzenesulfonate
CID 23716245
strontium bis(3-iodobenzenesulfonate)
CID 139842237
sodium;benzenesulfonate;hydrate
CID 23670746

Frequently Asked Questions

What is the IUPAC name of sodium 3-(dihydroxymethyl)benzenesulfonate?
The IUPAC name of sodium 3-(dihydroxymethyl)benzenesulfonate (CID 23703446) is sodium 3-(dihydroxymethyl)benzenesulfonate.
What is the SMILES notation for sodium 3-(dihydroxymethyl)benzenesulfonate?
The canonical SMILES for sodium 3-(dihydroxymethyl)benzenesulfonate is O=S(=O)([O-])c1cccc(C(O)O)c1.[Na+].
What is the InChIKey of sodium 3-(dihydroxymethyl)benzenesulfonate?
The InChIKey is GIZDOZSHNUHPAZ-UHFFFAOYSA-M. The full InChI is InChI=1S/C7H8O5S.Na/c8-7(9)5-2-1-3-6(4-5)13(10,11)12;/h1-4,7-9H,(H,10,11,12);/q;+1/p-1.
What are the key properties of sodium 3-(dihydroxymethyl)benzenesulfonate?
sodium 3-(dihydroxymethyl)benzenesulfonate has a molecular weight of 226.19 g/mol, XLogP of -3.42, 2 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for sodium 3-(dihydroxymethyl)benzenesulfonate is sourced from PubChem (CID 23703446), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).