sodium hydroxy-(2-hydroxyphenyl)methanesulfonate

C7H7NaO5S — CID 23662761

IUPACsodium hydroxy-(2-hydroxyphenyl)methanesulfonate
SMILESO=S(=O)([O-])C(O)c1ccccc1O.[Na+]
InChIInChI=1S/C7H8O5S.Na/c8-6-4-2-1-3-5(6)7(9)13(10,11)12;/h1-4,7-9H,(H,10,11,12);/q;+1/p-1
InChIKeyNKDOCHKEOBOUFI-UHFFFAOYSA-M
MW226.19 g/mol
LogP-3.07
Rot. Bonds2

About sodium hydroxy-(2-hydroxyphenyl)methanesulfonate

sodium hydroxy-(2-hydroxyphenyl)methanesulfonate (PubChem CID 23662761) has the molecular formula C7H7NaO5S and a molecular weight of 226.19 g/mol. Its IUPAC name is sodium hydroxy-(2-hydroxyphenyl)methanesulfonate.

Molecular Properties

Compound Namesodium hydroxy-(2-hydroxyphenyl)methanesulfonate
PubChem CID23662761
Molecular FormulaC7H7NaO5S
Molecular Weight226.19 g/mol
Exact Mass225.99
IUPAC Namesodium hydroxy-(2-hydroxyphenyl)methanesulfonate
SMILESO=S(=O)([O-])C(O)c1ccccc1O.[Na+]
InChIInChI=1S/C7H8O5S.Na/c8-6-4-2-1-3-5(6)7(9)13(10,11)12;/h1-4,7-9H,(H,10,11,12);/q;+1/p-1
InChIKeyNKDOCHKEOBOUFI-UHFFFAOYSA-M
XLogP-3.07
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 ≤ 5-3.07
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

sodium (2-formylphenyl)-hydroxymethanesulfonate
CID 20781442
sodium (2,4-difluorophenyl)-hydroxymethanesulfonate
CID 103574270
sodium (2-bromothiophen-3-yl)-hydroxymethanesulfonate
CID 102269279
sodium;hydride;2-hydroxy-2-(2-hydroxyphenyl)acetic acid
CID 173256812
azanium 2-hydroxy-2-(2-hydroxyphenyl)acetate
CID 70117945
sodium 1-hydroxy-2,2-diphenylethanesulfonate
CID 107292870
sodium;formaldehyde;2-hydroxybenzenesulfonate
CID 87657944
CID 70117604
CID 70117604
lithium;hydride;2-propan-2-ylphenol
CID 175276368
sodium dinaphthalen-1-ylmethanesulfonate
CID 23674026
potassium;hydride;(2R)-2-hydroxy-2-(2-hydroxyphenyl)acetic acid
CID 173256865
2-(difluoromethyl)phenol
CID 21386914

Frequently Asked Questions

What is the IUPAC name of sodium hydroxy-(2-hydroxyphenyl)methanesulfonate?
The IUPAC name of sodium hydroxy-(2-hydroxyphenyl)methanesulfonate (CID 23662761) is sodium hydroxy-(2-hydroxyphenyl)methanesulfonate.
What is the SMILES notation for sodium hydroxy-(2-hydroxyphenyl)methanesulfonate?
The canonical SMILES for sodium hydroxy-(2-hydroxyphenyl)methanesulfonate is O=S(=O)([O-])C(O)c1ccccc1O.[Na+].
What is the InChIKey of sodium hydroxy-(2-hydroxyphenyl)methanesulfonate?
The InChIKey is NKDOCHKEOBOUFI-UHFFFAOYSA-M. The full InChI is InChI=1S/C7H8O5S.Na/c8-6-4-2-1-3-5(6)7(9)13(10,11)12;/h1-4,7-9H,(H,10,11,12);/q;+1/p-1.
What are the key properties of sodium hydroxy-(2-hydroxyphenyl)methanesulfonate?
sodium hydroxy-(2-hydroxyphenyl)methanesulfonate has a molecular weight of 226.19 g/mol, XLogP of -3.07, 2 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for sodium hydroxy-(2-hydroxyphenyl)methanesulfonate is sourced from PubChem (CID 23662761), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).