5-chloro-2-hydroxy-6-methyl-3-propan-2-ylbenzenesulfonic acid

C10H13ClO4S — CID 3019247

IUPAC5-chloro-2-hydroxy-6-methyl-3-propan-2-ylbenzenesulfonic acid
SMILESCc1c(Cl)cc(C(C)C)c(O)c1S(=O)(=O)O
InChIInChI=1S/C10H13ClO4S/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)
InChIKeyQGEKXSHWVFUHHA-UHFFFAOYSA-N
MW264.73 g/mol
LogP2.72
Rot. Bonds2

About 5-chloro-2-hydroxy-6-methyl-3-propan-2-ylbenzenesulfonic acid

5-chloro-2-hydroxy-6-methyl-3-propan-2-ylbenzenesulfonic acid (PubChem CID 3019247) has the molecular formula C10H13ClO4S and a molecular weight of 264.73 g/mol. Its IUPAC name is 5-chloro-2-hydroxy-6-methyl-3-propan-2-ylbenzenesulfonic acid.

Molecular Properties

Compound Name5-chloro-2-hydroxy-6-methyl-3-propan-2-ylbenzenesulfonic acid
PubChem CID3019247
Molecular FormulaC10H13ClO4S
Molecular Weight264.73 g/mol
Exact Mass264.02
IUPAC Name5-chloro-2-hydroxy-6-methyl-3-propan-2-ylbenzenesulfonic acid
SMILESCc1c(Cl)cc(C(C)C)c(O)c1S(=O)(=O)O
InChIInChI=1S/C10H13ClO4S/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)
InChIKeyQGEKXSHWVFUHHA-UHFFFAOYSA-N
XLogP2.72
TPSA74.60 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500264.73
LogP ≤ 52.72
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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Related Compounds

2,2'-Thiobis(4-chloro-6-isopropyl-m-cresol)
CID 6454926
2-Hydroxy-3-isopropyl-6-methyl-benzenesulfonic acid
CID 458334
Cymol sulfonic acid
CID 129821499
Sodium 6-chloro-3-hydroxy-4-isopropyltoluene-2-sulphonate
CID 23662477
CID 170845748
CID 170845748
5-Chloro-4-ethyl-2-hydroxybenzenesulfonic acid
CID 10857471
3-Chloro-6-hydroxy-2-methylbenzenesulfonic acid
CID 19096793
Sodium 5-chloro-4-ethyl-2-hydroxybenzenesulfonate
CID 23675712
5-Chloro-2-hydroxy-3-pentylbenzenesulfonic acid
CID 54069175
1-chloro-3-methyl-10-oxo-9H-thioxanthen-4-ol
CID 68533853
5-Chloro-2-hydroxy-3,6-dimethylbenzenesulfonyl chloride
CID 84804872
5-Chloro-2-hydroxy-4-prop-2-enylbenzenesulfonic acid
CID 88316024

Frequently Asked Questions

What is the IUPAC name of 5-chloro-2-hydroxy-6-methyl-3-propan-2-ylbenzenesulfonic acid?
The IUPAC name of 5-chloro-2-hydroxy-6-methyl-3-propan-2-ylbenzenesulfonic acid (CID 3019247) is 5-chloro-2-hydroxy-6-methyl-3-propan-2-ylbenzenesulfonic acid.
What is the SMILES notation for 5-chloro-2-hydroxy-6-methyl-3-propan-2-ylbenzenesulfonic acid?
The canonical SMILES for 5-chloro-2-hydroxy-6-methyl-3-propan-2-ylbenzenesulfonic acid is Cc1c(Cl)cc(C(C)C)c(O)c1S(=O)(=O)O.
What is the InChIKey of 5-chloro-2-hydroxy-6-methyl-3-propan-2-ylbenzenesulfonic acid?
The InChIKey is QGEKXSHWVFUHHA-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H13ClO4S/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).
What are the key properties of 5-chloro-2-hydroxy-6-methyl-3-propan-2-ylbenzenesulfonic acid?
5-chloro-2-hydroxy-6-methyl-3-propan-2-ylbenzenesulfonic acid has a molecular weight of 264.73 g/mol, XLogP of 2.72, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-2-hydroxy-6-methyl-3-propan-2-ylbenzenesulfonic acid is sourced from PubChem (CID 3019247), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).