sodium hydroxy-(4-methoxyphenyl)methanesulfonate

C8H9NaO5S — CID 23686664

IUPACsodium hydroxy-(4-methoxyphenyl)methanesulfonate
SMILESCOc1ccc(C(O)S(=O)(=O)[O-])cc1.[Na+]
InChIInChI=1S/C8H10O5S.Na/c1-13-7-4-2-6(3-5-7)8(9)14(10,11)12;/h2-5,8-9H,1H3,(H,10,11,12);/q;+1/p-1
InChIKeyDLPNNXVXJKWJTK-UHFFFAOYSA-M
MW240.21 g/mol
LogP-2.76
Rot. Bonds3

About sodium hydroxy-(4-methoxyphenyl)methanesulfonate

sodium hydroxy-(4-methoxyphenyl)methanesulfonate (PubChem CID 23686664) has the molecular formula C8H9NaO5S and a molecular weight of 240.21 g/mol. Its IUPAC name is sodium hydroxy-(4-methoxyphenyl)methanesulfonate.

Molecular Properties

Compound Namesodium hydroxy-(4-methoxyphenyl)methanesulfonate
PubChem CID23686664
Molecular FormulaC8H9NaO5S
Molecular Weight240.21 g/mol
Exact Mass240.01
IUPAC Namesodium hydroxy-(4-methoxyphenyl)methanesulfonate
SMILESCOc1ccc(C(O)S(=O)(=O)[O-])cc1.[Na+]
InChIInChI=1S/C8H10O5S.Na/c1-13-7-4-2-6(3-5-7)8(9)14(10,11)12;/h2-5,8-9H,1H3,(H,10,11,12);/q;+1/p-1
InChIKeyDLPNNXVXJKWJTK-UHFFFAOYSA-M
XLogP-2.76
TPSA86.66 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500240.21
LogP ≤ 5-2.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of sodium hydroxy-(4-methoxyphenyl)methanesulfonate?
The IUPAC name of sodium hydroxy-(4-methoxyphenyl)methanesulfonate (CID 23686664) is sodium hydroxy-(4-methoxyphenyl)methanesulfonate.
What is the SMILES notation for sodium hydroxy-(4-methoxyphenyl)methanesulfonate?
The canonical SMILES for sodium hydroxy-(4-methoxyphenyl)methanesulfonate is COc1ccc(C(O)S(=O)(=O)[O-])cc1.[Na+].
What is the InChIKey of sodium hydroxy-(4-methoxyphenyl)methanesulfonate?
The InChIKey is DLPNNXVXJKWJTK-UHFFFAOYSA-M. The full InChI is InChI=1S/C8H10O5S.Na/c1-13-7-4-2-6(3-5-7)8(9)14(10,11)12;/h2-5,8-9H,1H3,(H,10,11,12);/q;+1/p-1.
What are the key properties of sodium hydroxy-(4-methoxyphenyl)methanesulfonate?
sodium hydroxy-(4-methoxyphenyl)methanesulfonate has a molecular weight of 240.21 g/mol, XLogP of -2.76, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for sodium hydroxy-(4-methoxyphenyl)methanesulfonate is sourced from PubChem (CID 23686664), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).