[4-hydroxy-2,3-bis(2-methylpropyl)phenyl]methanesulfonic acid

C15H24O4S — CID 158148866

IUPAC[4-hydroxy-2,3-bis(2-methylpropyl)phenyl]methanesulfonic acid
SMILESCC(C)Cc1c(O)ccc(CS(=O)(=O)O)c1CC(C)C
InChIInChI=1S/C15H24O4S/c1-10(2)7-13-12(9-20(17,18)19)5-6-15(16)14(13)8-11(3)4/h5-6,10-11,16H,7-9H2,1-4H3,(H,17,18,19)
InChIKeyZKEZXSRWIISGHJ-UHFFFAOYSA-N
MW300.42 g/mol
LogP3.18
Rot. Bonds6

About [4-hydroxy-2,3-bis(2-methylpropyl)phenyl]methanesulfonic acid

[4-hydroxy-2,3-bis(2-methylpropyl)phenyl]methanesulfonic acid (PubChem CID 158148866) has the molecular formula C15H24O4S and a molecular weight of 300.42 g/mol. Its IUPAC name is [4-hydroxy-2,3-bis(2-methylpropyl)phenyl]methanesulfonic acid.

Molecular Properties

Compound Name[4-hydroxy-2,3-bis(2-methylpropyl)phenyl]methanesulfonic acid
PubChem CID158148866
Molecular FormulaC15H24O4S
Molecular Weight300.42 g/mol
Exact Mass300.14
IUPAC Name[4-hydroxy-2,3-bis(2-methylpropyl)phenyl]methanesulfonic acid
SMILESCC(C)Cc1c(O)ccc(CS(=O)(=O)O)c1CC(C)C
InChIInChI=1S/C15H24O4S/c1-10(2)7-13-12(9-20(17,18)19)5-6-15(16)14(13)8-11(3)4/h5-6,10-11,16H,7-9H2,1-4H3,(H,17,18,19)
InChIKeyZKEZXSRWIISGHJ-UHFFFAOYSA-N
XLogP3.18
TPSA74.60 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.42
LogP ≤ 53.18
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

2,3-bis(2-methylpropyl)-4-propan-2-ylphenol
CID 139802113
1,2-bis(2-methylpropyl)naphthalene;sulfurochloridic acid
CID 163475052
CID 172851102
CID 172851102
[1-(sulfomethyl)naphthalen-2-yl]methanesulfonic acid;hydrate
CID 166064119
(2,4-difluorophenyl)methanesulfonic acid
CID 87155472
2-(2-methylpropyl)phenol;propane
CID 158609255
2-fluoro-4-methyl-3-(2-methylpropyl)phenol
CID 130177584
(2-hydroxy-6-methylphenyl)methanesulfonic acid;octane
CID 174514147
2,3,4-tris(2-pentoxypropyl)phenol
CID 67180575
methyl 3-hydroxy-4-(2-methylpropyl)benzoate
CID 143575429
2-decyl-3-(2-methylpropyl)phenol
CID 159869445
[2,3,4,5,6-pentakis(sulfomethyl)phenyl]methanesulfonic acid
CID 71368160

Frequently Asked Questions

What is the IUPAC name of [4-hydroxy-2,3-bis(2-methylpropyl)phenyl]methanesulfonic acid?
The IUPAC name of [4-hydroxy-2,3-bis(2-methylpropyl)phenyl]methanesulfonic acid (CID 158148866) is [4-hydroxy-2,3-bis(2-methylpropyl)phenyl]methanesulfonic acid.
What is the SMILES notation for [4-hydroxy-2,3-bis(2-methylpropyl)phenyl]methanesulfonic acid?
The canonical SMILES for [4-hydroxy-2,3-bis(2-methylpropyl)phenyl]methanesulfonic acid is CC(C)Cc1c(O)ccc(CS(=O)(=O)O)c1CC(C)C.
What is the InChIKey of [4-hydroxy-2,3-bis(2-methylpropyl)phenyl]methanesulfonic acid?
The InChIKey is ZKEZXSRWIISGHJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H24O4S/c1-10(2)7-13-12(9-20(17,18)19)5-6-15(16)14(13)8-11(3)4/h5-6,10-11,16H,7-9H2,1-4H3,(H,17,18,19).
What are the key properties of [4-hydroxy-2,3-bis(2-methylpropyl)phenyl]methanesulfonic acid?
[4-hydroxy-2,3-bis(2-methylpropyl)phenyl]methanesulfonic acid has a molecular weight of 300.42 g/mol, XLogP of 3.18, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [4-hydroxy-2,3-bis(2-methylpropyl)phenyl]methanesulfonic acid is sourced from PubChem (CID 158148866), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).