4-methyl-3-propan-2-ylbenzenesulfonic acid

C10H14O3S — CID 18705549

IUPAC4-methyl-3-propan-2-ylbenzenesulfonic acid
SMILESCc1ccc(S(=O)(=O)O)cc1C(C)C
InChIInChI=1S/C10H14O3S/c1-7(2)10-6-9(14(11,12)13)5-4-8(10)3/h4-7H,1-3H3,(H,11,12,13)
InChIKeyCJMJMMDRXMHQRU-UHFFFAOYSA-N
MW214.29 g/mol
LogP2.37
Rot. Bonds2

About 4-methyl-3-propan-2-ylbenzenesulfonic acid

4-methyl-3-propan-2-ylbenzenesulfonic acid (PubChem CID 18705549) has the molecular formula C10H14O3S and a molecular weight of 214.29 g/mol. Its IUPAC name is 4-methyl-3-propan-2-ylbenzenesulfonic acid.

Molecular Properties

Compound Name4-methyl-3-propan-2-ylbenzenesulfonic acid
PubChem CID18705549
Molecular FormulaC10H14O3S
Molecular Weight214.29 g/mol
Exact Mass214.07
IUPAC Name4-methyl-3-propan-2-ylbenzenesulfonic acid
SMILESCc1ccc(S(=O)(=O)O)cc1C(C)C
InChIInChI=1S/C10H14O3S/c1-7(2)10-6-9(14(11,12)13)5-4-8(10)3/h4-7H,1-3H3,(H,11,12,13)
InChIKeyCJMJMMDRXMHQRU-UHFFFAOYSA-N
XLogP2.37
TPSA54.37 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500214.29
LogP ≤ 52.37
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

3-(1-fluoroethyl)-4-methylbenzenesulfonic acid
CID 87154520
3-amino-4-propan-2-ylbenzenesulfonic acid
CID 139685874
3,4-dimethylbenzenesulfonic acid;hydrate
CID 155773835
3,4-dimethylbenzenesulfonic acid;iron
CID 174654800
calcium;3,4-dimethylbenzenesulfonic acid;hydride
CID 173320059
calcium;3-chloro-4-methylbenzenesulfonic acid;hydride
CID 173480184
4-methyl-3-propan-2-ylbenzoic acid
CID 23530580
4-methylbenzenesulfonic acid
CID 157221593
4-[(4-amino-3-methyl-5-propan-2-ylphenyl)diazenyl]benzenesulfonic acid
CID 87788402
4-methylbenzenesulfonic acid;hydrobromide
CID 87724042
λ2-stannane;4-methylbenzenesulfonic acid
CID 173313269
CID 6371597
CID 6371597

Frequently Asked Questions

What is the IUPAC name of 4-methyl-3-propan-2-ylbenzenesulfonic acid?
The IUPAC name of 4-methyl-3-propan-2-ylbenzenesulfonic acid (CID 18705549) is 4-methyl-3-propan-2-ylbenzenesulfonic acid.
What is the SMILES notation for 4-methyl-3-propan-2-ylbenzenesulfonic acid?
The canonical SMILES for 4-methyl-3-propan-2-ylbenzenesulfonic acid is Cc1ccc(S(=O)(=O)O)cc1C(C)C.
What is the InChIKey of 4-methyl-3-propan-2-ylbenzenesulfonic acid?
The InChIKey is CJMJMMDRXMHQRU-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H14O3S/c1-7(2)10-6-9(14(11,12)13)5-4-8(10)3/h4-7H,1-3H3,(H,11,12,13).
What are the key properties of 4-methyl-3-propan-2-ylbenzenesulfonic acid?
4-methyl-3-propan-2-ylbenzenesulfonic acid has a molecular weight of 214.29 g/mol, XLogP of 2.37, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methyl-3-propan-2-ylbenzenesulfonic acid is sourced from PubChem (CID 18705549), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).