sodium 5-chloro-2-hydroxy-6-methyl-3-propan-2-ylbenzenesulfonate

C10H12ClNaO4S — CID 23662477

IUPACsodium 5-chloro-2-hydroxy-6-methyl-3-propan-2-ylbenzenesulfonate
SMILESCc1c(Cl)cc(C(C)C)c(O)c1S(=O)(=O)[O-].[Na+]
InChIInChI=1S/C10H13ClO4S.Na/c1-5(2)7-4-8(11)6(3)10(9(7)12)16(13,14)15;/h4-5,12H,1-3H3,(H,13,14,15);/q;+1/p-1
InChIKeyUKVDTSLNNAXSMV-UHFFFAOYSA-M
MW286.71 g/mol
LogP-0.61
Rot. Bonds2

About sodium 5-chloro-2-hydroxy-6-methyl-3-propan-2-ylbenzenesulfonate

sodium 5-chloro-2-hydroxy-6-methyl-3-propan-2-ylbenzenesulfonate (PubChem CID 23662477) has the molecular formula C10H12ClNaO4S and a molecular weight of 286.71 g/mol. Its IUPAC name is sodium 5-chloro-2-hydroxy-6-methyl-3-propan-2-ylbenzenesulfonate.

Molecular Properties

Compound Namesodium 5-chloro-2-hydroxy-6-methyl-3-propan-2-ylbenzenesulfonate
PubChem CID23662477
Molecular FormulaC10H12ClNaO4S
Molecular Weight286.71 g/mol
Exact Mass286.00
IUPAC Namesodium 5-chloro-2-hydroxy-6-methyl-3-propan-2-ylbenzenesulfonate
SMILESCc1c(Cl)cc(C(C)C)c(O)c1S(=O)(=O)[O-].[Na+]
InChIInChI=1S/C10H13ClO4S.Na/c1-5(2)7-4-8(11)6(3)10(9(7)12)16(13,14)15;/h4-5,12H,1-3H3,(H,13,14,15);/q;+1/p-1
InChIKeyUKVDTSLNNAXSMV-UHFFFAOYSA-M
XLogP-0.61
TPSA77.43 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.71
LogP ≤ 5-0.61
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 5-chloro-2-hydroxy-6-methyl-3-propan-2-ylbenzenesulfonate?
The IUPAC name of sodium 5-chloro-2-hydroxy-6-methyl-3-propan-2-ylbenzenesulfonate (CID 23662477) is sodium 5-chloro-2-hydroxy-6-methyl-3-propan-2-ylbenzenesulfonate.
What is the SMILES notation for sodium 5-chloro-2-hydroxy-6-methyl-3-propan-2-ylbenzenesulfonate?
The canonical SMILES for sodium 5-chloro-2-hydroxy-6-methyl-3-propan-2-ylbenzenesulfonate is Cc1c(Cl)cc(C(C)C)c(O)c1S(=O)(=O)[O-].[Na+].
What is the InChIKey of sodium 5-chloro-2-hydroxy-6-methyl-3-propan-2-ylbenzenesulfonate?
The InChIKey is UKVDTSLNNAXSMV-UHFFFAOYSA-M. The full InChI is InChI=1S/C10H13ClO4S.Na/c1-5(2)7-4-8(11)6(3)10(9(7)12)16(13,14)15;/h4-5,12H,1-3H3,(H,13,14,15);/q;+1/p-1.
What are the key properties of sodium 5-chloro-2-hydroxy-6-methyl-3-propan-2-ylbenzenesulfonate?
sodium 5-chloro-2-hydroxy-6-methyl-3-propan-2-ylbenzenesulfonate has a molecular weight of 286.71 g/mol, XLogP of -0.61, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for sodium 5-chloro-2-hydroxy-6-methyl-3-propan-2-ylbenzenesulfonate is sourced from PubChem (CID 23662477), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).