sodium;2,5-dimethyl-3-sulfobenzoic acid;hydride

C9H11NaO5S — CID 173226136

IUPACsodium;2,5-dimethyl-3-sulfobenzoic acid;hydride
SMILESCc1cc(C(=O)O)c(C)c(S(=O)(=O)O)c1.[H-].[Na+]
InChIInChI=1S/C9H10O5S.Na.H/c1-5-3-7(9(10)11)6(2)8(4-5)15(12,13)14;;/h3-4H,1-2H3,(H,10,11)(H,12,13,14);;/q;+1;-1
InChIKeyWJMDEVBYUKDNGF-UHFFFAOYSA-N
MW254.24 g/mol
LogP-1.64
Rot. Bonds2

About sodium;2,5-dimethyl-3-sulfobenzoic acid;hydride

sodium;2,5-dimethyl-3-sulfobenzoic acid;hydride (PubChem CID 173226136) has the molecular formula C9H11NaO5S and a molecular weight of 254.24 g/mol. Its IUPAC name is sodium;2,5-dimethyl-3-sulfobenzoic acid;hydride.

Molecular Properties

Compound Namesodium;2,5-dimethyl-3-sulfobenzoic acid;hydride
PubChem CID173226136
Molecular FormulaC9H11NaO5S
Molecular Weight254.24 g/mol
Exact Mass254.02
IUPAC Namesodium;2,5-dimethyl-3-sulfobenzoic acid;hydride
SMILESCc1cc(C(=O)O)c(C)c(S(=O)(=O)O)c1.[H-].[Na+]
InChIInChI=1S/C9H10O5S.Na.H/c1-5-3-7(9(10)11)6(2)8(4-5)15(12,13)14;;/h3-4H,1-2H3,(H,10,11)(H,12,13,14);;/q;+1;-1
InChIKeyWJMDEVBYUKDNGF-UHFFFAOYSA-N
XLogP-1.64
TPSA91.67 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500254.24
LogP ≤ 5-1.64
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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;2,5-dimethyl-3-sulfobenzoic acid;hydride?
The IUPAC name of sodium;2,5-dimethyl-3-sulfobenzoic acid;hydride (CID 173226136) is sodium;2,5-dimethyl-3-sulfobenzoic acid;hydride.
What is the SMILES notation for sodium;2,5-dimethyl-3-sulfobenzoic acid;hydride?
The canonical SMILES for sodium;2,5-dimethyl-3-sulfobenzoic acid;hydride is Cc1cc(C(=O)O)c(C)c(S(=O)(=O)O)c1.[H-].[Na+].
What is the InChIKey of sodium;2,5-dimethyl-3-sulfobenzoic acid;hydride?
The InChIKey is WJMDEVBYUKDNGF-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H10O5S.Na.H/c1-5-3-7(9(10)11)6(2)8(4-5)15(12,13)14;;/h3-4H,1-2H3,(H,10,11)(H,12,13,14);;/q;+1;-1.
What are the key properties of sodium;2,5-dimethyl-3-sulfobenzoic acid;hydride?
sodium;2,5-dimethyl-3-sulfobenzoic acid;hydride has a molecular weight of 254.24 g/mol, XLogP of -1.64, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for sodium;2,5-dimethyl-3-sulfobenzoic acid;hydride is sourced from PubChem (CID 173226136), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).