hydroxy-(2,4,6-trimethylphenyl)methanesulfonic acid

C10H14O4S — CID 103574351

IUPAChydroxy-(2,4,6-trimethylphenyl)methanesulfonic acid
SMILESCc1cc(C)c(C(O)S(=O)(=O)O)c(C)c1
InChIInChI=1S/C10H14O4S/c1-6-4-7(2)9(8(3)5-6)10(11)15(12,13)14/h4-5,10-11H,1-3H3,(H,12,13,14)
InChIKeyWLWIIIBULDQHCO-UHFFFAOYSA-N
MW230.28 g/mol
LogP1.49
Rot. Bonds2

About hydroxy-(2,4,6-trimethylphenyl)methanesulfonic acid

hydroxy-(2,4,6-trimethylphenyl)methanesulfonic acid (PubChem CID 103574351) has the molecular formula C10H14O4S and a molecular weight of 230.28 g/mol. Its IUPAC name is hydroxy-(2,4,6-trimethylphenyl)methanesulfonic acid.

Molecular Properties

Compound Namehydroxy-(2,4,6-trimethylphenyl)methanesulfonic acid
PubChem CID103574351
Molecular FormulaC10H14O4S
Molecular Weight230.28 g/mol
Exact Mass230.06
IUPAC Namehydroxy-(2,4,6-trimethylphenyl)methanesulfonic acid
SMILESCc1cc(C)c(C(O)S(=O)(=O)O)c(C)c1
InChIInChI=1S/C10H14O4S/c1-6-4-7(2)9(8(3)5-6)10(11)15(12,13)14/h4-5,10-11H,1-3H3,(H,12,13,14)
InChIKeyWLWIIIBULDQHCO-UHFFFAOYSA-N
XLogP1.49
TPSA74.60 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500230.28
LogP ≤ 51.49
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

bis(2,4,6-trimethylphenyl)methyl-trihydroxyphosphanium
CID 70632558
2-[bis(trifluoromethylsulfonyl)methyl]-1,3,5-trimethylbenzene
CID 162172435
CID 56621266
CID 56621266
dilithium;2-(2,4,6-trimethylphenyl)propanedioate
CID 139411164
(S)-hydroxy-(2-hydroxy-5-methylphenyl)methanesulfonic acid
CID 40592817
hydroxy-(5-methyl-3-pyridinyl)methanesulfonic acid
CID 119081791
(3-fluoro-4-methylphenyl)-hydroxymethanesulfonic acid
CID 103574297
(2R)-2-(2,4,6-trimethylphenyl)propanoic acid
CID 54026726
2-isocyanato-3,5-dimethylbenzenesulfonic acid
CID 169355732
2-amino-1-(2,4,6-trimethylphenyl)sulfonylethanol
CID 117037386
barium(2+);2-(2,4,6-trimethylphenyl)propanedioate
CID 153423889
trihydroxy-(2,4,6-trimethylphenyl)-λ4-sulfane
CID 90820463

Frequently Asked Questions

What is the IUPAC name of hydroxy-(2,4,6-trimethylphenyl)methanesulfonic acid?
The IUPAC name of hydroxy-(2,4,6-trimethylphenyl)methanesulfonic acid (CID 103574351) is hydroxy-(2,4,6-trimethylphenyl)methanesulfonic acid.
What is the SMILES notation for hydroxy-(2,4,6-trimethylphenyl)methanesulfonic acid?
The canonical SMILES for hydroxy-(2,4,6-trimethylphenyl)methanesulfonic acid is Cc1cc(C)c(C(O)S(=O)(=O)O)c(C)c1.
What is the InChIKey of hydroxy-(2,4,6-trimethylphenyl)methanesulfonic acid?
The InChIKey is WLWIIIBULDQHCO-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H14O4S/c1-6-4-7(2)9(8(3)5-6)10(11)15(12,13)14/h4-5,10-11H,1-3H3,(H,12,13,14).
What are the key properties of hydroxy-(2,4,6-trimethylphenyl)methanesulfonic acid?
hydroxy-(2,4,6-trimethylphenyl)methanesulfonic acid has a molecular weight of 230.28 g/mol, XLogP of 1.49, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for hydroxy-(2,4,6-trimethylphenyl)methanesulfonic acid is sourced from PubChem (CID 103574351), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).