(3-ethyl-2,4,5,6-tetramethylphenyl)methanesulfonic acid

C13H20O3S — CID 167660292

IUPAC(3-ethyl-2,4,5,6-tetramethylphenyl)methanesulfonic acid
SMILESCCc1c(C)c(C)c(C)c(CS(=O)(=O)O)c1C
InChIInChI=1S/C13H20O3S/c1-6-12-9(3)8(2)10(4)13(11(12)5)7-17(14,15)16/h6-7H2,1-5H3,(H,14,15,16)
InChIKeyNZEZENWTPRXQFR-UHFFFAOYSA-N
MW256.37 g/mol
LogP2.87
Rot. Bonds3

About (3-ethyl-2,4,5,6-tetramethylphenyl)methanesulfonic acid

(3-ethyl-2,4,5,6-tetramethylphenyl)methanesulfonic acid (PubChem CID 167660292) has the molecular formula C13H20O3S and a molecular weight of 256.37 g/mol. Its IUPAC name is (3-ethyl-2,4,5,6-tetramethylphenyl)methanesulfonic acid.

Molecular Properties

Compound Name(3-ethyl-2,4,5,6-tetramethylphenyl)methanesulfonic acid
PubChem CID167660292
Molecular FormulaC13H20O3S
Molecular Weight256.37 g/mol
Exact Mass256.11
IUPAC Name(3-ethyl-2,4,5,6-tetramethylphenyl)methanesulfonic acid
SMILESCCc1c(C)c(C)c(C)c(CS(=O)(=O)O)c1C
InChIInChI=1S/C13H20O3S/c1-6-12-9(3)8(2)10(4)13(11(12)5)7-17(14,15)16/h6-7H2,1-5H3,(H,14,15,16)
InChIKeyNZEZENWTPRXQFR-UHFFFAOYSA-N
XLogP2.87
TPSA54.37 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500256.37
LogP ≤ 52.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Related Compounds

[2,3,4,5,6-pentakis(sulfomethyl)phenyl]methanesulfonic acid
CID 71368160
3-ethyl-2-hydroxy-4,5,6-trimethylbenzenesulfonic acid
CID 174892000
1-ethyl-2,3,5,6-tetramethyl-4-[(2,3,4,5,6-pentamethylphenyl)methyl]benzene
CID 20685020
(2-hydroxy-1,4-dimethyl-5-methylsulfonyl-6-oxo-3-pyridinyl)methanesulfonic acid
CID 20562308
2-[(2,3,4,5,6-pentamethylphenyl)methylsulfonyl]acetic acid
CID 59908161
3,5-diethyl-2,4,6-trimethylbenzoic acid
CID 58163461
2-ethyl-3,4,5,6-tetramethylbenzaldehyde
CID 71410306
(2-hydroxy-6-methylphenyl)methanesulfonic acid;octane
CID 174514147
ethanesulfonic acid;zinc
CID 87105443
ethanesulfonic acid;hexahydrofluoride
CID 174503180
1-tert-butyl-3-ethyl-2,4,5,6-tetramethylbenzene
CID 177164179
1-ethyl-4-(fluoromethyl)-2,3,5,6-tetramethylbenzene;fluoromethane
CID 91195776

Frequently Asked Questions

What is the IUPAC name of (3-ethyl-2,4,5,6-tetramethylphenyl)methanesulfonic acid?
The IUPAC name of (3-ethyl-2,4,5,6-tetramethylphenyl)methanesulfonic acid (CID 167660292) is (3-ethyl-2,4,5,6-tetramethylphenyl)methanesulfonic acid.
What is the SMILES notation for (3-ethyl-2,4,5,6-tetramethylphenyl)methanesulfonic acid?
The canonical SMILES for (3-ethyl-2,4,5,6-tetramethylphenyl)methanesulfonic acid is CCc1c(C)c(C)c(C)c(CS(=O)(=O)O)c1C.
What is the InChIKey of (3-ethyl-2,4,5,6-tetramethylphenyl)methanesulfonic acid?
The InChIKey is NZEZENWTPRXQFR-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20O3S/c1-6-12-9(3)8(2)10(4)13(11(12)5)7-17(14,15)16/h6-7H2,1-5H3,(H,14,15,16).
What are the key properties of (3-ethyl-2,4,5,6-tetramethylphenyl)methanesulfonic acid?
(3-ethyl-2,4,5,6-tetramethylphenyl)methanesulfonic acid has a molecular weight of 256.37 g/mol, XLogP of 2.87, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3-ethyl-2,4,5,6-tetramethylphenyl)methanesulfonic acid is sourced from PubChem (CID 167660292), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).