sodium 3-butyl-2-hydroxy-6-phenylbenzenesulfonate

C16H17NaO4S — CID 23688940

IUPACsodium 3-butyl-2-hydroxy-6-phenylbenzenesulfonate
SMILESCCCCc1ccc(-c2ccccc2)c(S(=O)(=O)[O-])c1O.[Na+]
InChIInChI=1S/C16H18O4S.Na/c1-2-3-7-13-10-11-14(12-8-5-4-6-9-12)16(15(13)17)21(18,19)20;/h4-6,8-11,17H,2-3,7H2,1H3,(H,18,19,20);/q;+1/p-1
InChIKeyJFDHICDZSRBPRR-UHFFFAOYSA-M
MW328.36 g/mol
LogP0.31
Rot. Bonds5

About sodium 3-butyl-2-hydroxy-6-phenylbenzenesulfonate

sodium 3-butyl-2-hydroxy-6-phenylbenzenesulfonate (PubChem CID 23688940) has the molecular formula C16H17NaO4S and a molecular weight of 328.36 g/mol. Its IUPAC name is sodium 3-butyl-2-hydroxy-6-phenylbenzenesulfonate.

Molecular Properties

Compound Namesodium 3-butyl-2-hydroxy-6-phenylbenzenesulfonate
PubChem CID23688940
Molecular FormulaC16H17NaO4S
Molecular Weight328.36 g/mol
Exact Mass328.07
IUPAC Namesodium 3-butyl-2-hydroxy-6-phenylbenzenesulfonate
SMILESCCCCc1ccc(-c2ccccc2)c(S(=O)(=O)[O-])c1O.[Na+]
InChIInChI=1S/C16H18O4S.Na/c1-2-3-7-13-10-11-14(12-8-5-4-6-9-12)16(15(13)17)21(18,19)20;/h4-6,8-11,17H,2-3,7H2,1H3,(H,18,19,20);/q;+1/p-1
InChIKeyJFDHICDZSRBPRR-UHFFFAOYSA-M
XLogP0.31
TPSA77.43 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.36
LogP ≤ 50.31
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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Frequently Asked Questions

What is the IUPAC name of sodium 3-butyl-2-hydroxy-6-phenylbenzenesulfonate?
The IUPAC name of sodium 3-butyl-2-hydroxy-6-phenylbenzenesulfonate (CID 23688940) is sodium 3-butyl-2-hydroxy-6-phenylbenzenesulfonate.
What is the SMILES notation for sodium 3-butyl-2-hydroxy-6-phenylbenzenesulfonate?
The canonical SMILES for sodium 3-butyl-2-hydroxy-6-phenylbenzenesulfonate is CCCCc1ccc(-c2ccccc2)c(S(=O)(=O)[O-])c1O.[Na+].
What is the InChIKey of sodium 3-butyl-2-hydroxy-6-phenylbenzenesulfonate?
The InChIKey is JFDHICDZSRBPRR-UHFFFAOYSA-M. The full InChI is InChI=1S/C16H18O4S.Na/c1-2-3-7-13-10-11-14(12-8-5-4-6-9-12)16(15(13)17)21(18,19)20;/h4-6,8-11,17H,2-3,7H2,1H3,(H,18,19,20);/q;+1/p-1.
What are the key properties of sodium 3-butyl-2-hydroxy-6-phenylbenzenesulfonate?
sodium 3-butyl-2-hydroxy-6-phenylbenzenesulfonate has a molecular weight of 328.36 g/mol, XLogP of 0.31, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for sodium 3-butyl-2-hydroxy-6-phenylbenzenesulfonate is sourced from PubChem (CID 23688940), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).