sodium (2,5-dimethylphenyl)-hydroxymethanesulfonate

C9H11NaO4S — CID 103574544

IUPACsodium (2,5-dimethylphenyl)-hydroxymethanesulfonate
SMILESCc1ccc(C)c(C(O)S(=O)(=O)[O-])c1.[Na+]
InChIInChI=1S/C9H12O4S.Na/c1-6-3-4-7(2)8(5-6)9(10)14(11,12)13;/h3-5,9-10H,1-2H3,(H,11,12,13);/q;+1/p-1
InChIKeyAVMMEJDOWHOAKV-UHFFFAOYSA-M
MW238.24 g/mol
LogP-2.16
Rot. Bonds2

About sodium (2,5-dimethylphenyl)-hydroxymethanesulfonate

sodium (2,5-dimethylphenyl)-hydroxymethanesulfonate (PubChem CID 103574544) has the molecular formula C9H11NaO4S and a molecular weight of 238.24 g/mol. Its IUPAC name is sodium (2,5-dimethylphenyl)-hydroxymethanesulfonate.

Molecular Properties

Compound Namesodium (2,5-dimethylphenyl)-hydroxymethanesulfonate
PubChem CID103574544
Molecular FormulaC9H11NaO4S
Molecular Weight238.24 g/mol
Exact Mass238.03
IUPAC Namesodium (2,5-dimethylphenyl)-hydroxymethanesulfonate
SMILESCc1ccc(C)c(C(O)S(=O)(=O)[O-])c1.[Na+]
InChIInChI=1S/C9H12O4S.Na/c1-6-3-4-7(2)8(5-6)9(10)14(11,12)13;/h3-5,9-10H,1-2H3,(H,11,12,13);/q;+1/p-1
InChIKeyAVMMEJDOWHOAKV-UHFFFAOYSA-M
XLogP-2.16
TPSA77.43 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500238.24
LogP ≤ 5-2.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

sodium (4-fluoro-2-methylphenyl)-hydroxymethanesulfonate
CID 103574292
1-(2,5-dimethylphenyl)-2,2-difluoropropan-1-ol
CID 20684551
dimethylamino-(2,5-dimethylphenyl)methanol
CID 116909513
3-(2,5-dimethylphenyl)-4-methylpentan-2-one
CID 135184841
(S)-hydroxy-(2-hydroxy-5-methylphenyl)methanesulfonic acid
CID 40592817
bromo-(2,5-dimethylphenyl)methanamine
CID 116947555
1-(2,5-dimethylphenyl)ethyl methanesulfonate
CID 102620749
sodium (2,4-difluorophenyl)-hydroxymethanesulfonate
CID 103574270
(2,5-dimethylphenyl)-(2-methylcyclopropyl)methanamine
CID 43198556
cesium 2,5-dimethylbenzenesulfonate
CID 100951961
1-(2,5-dimethylphenyl)-2-ethylbutan-1-ol
CID 61088457
2-chloro-2-(2,5-dimethylphenyl)acetyl chloride
CID 150440716

Frequently Asked Questions

What is the IUPAC name of sodium (2,5-dimethylphenyl)-hydroxymethanesulfonate?
The IUPAC name of sodium (2,5-dimethylphenyl)-hydroxymethanesulfonate (CID 103574544) is sodium (2,5-dimethylphenyl)-hydroxymethanesulfonate.
What is the SMILES notation for sodium (2,5-dimethylphenyl)-hydroxymethanesulfonate?
The canonical SMILES for sodium (2,5-dimethylphenyl)-hydroxymethanesulfonate is Cc1ccc(C)c(C(O)S(=O)(=O)[O-])c1.[Na+].
What is the InChIKey of sodium (2,5-dimethylphenyl)-hydroxymethanesulfonate?
The InChIKey is AVMMEJDOWHOAKV-UHFFFAOYSA-M. The full InChI is InChI=1S/C9H12O4S.Na/c1-6-3-4-7(2)8(5-6)9(10)14(11,12)13;/h3-5,9-10H,1-2H3,(H,11,12,13);/q;+1/p-1.
What are the key properties of sodium (2,5-dimethylphenyl)-hydroxymethanesulfonate?
sodium (2,5-dimethylphenyl)-hydroxymethanesulfonate has a molecular weight of 238.24 g/mol, XLogP of -2.16, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for sodium (2,5-dimethylphenyl)-hydroxymethanesulfonate is sourced from PubChem (CID 103574544), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).