4-methylbenzenesulfonic acid

C28H32O12S4 — CID 157221593

IUPAC4-methylbenzenesulfonic acid
SMILESCc1ccc(S(=O)(=O)O)cc1.Cc1ccc(S(=O)(=O)O)cc1.Cc1ccc(S(=O)(=O)O)cc1.Cc1ccc(S(=O)(=O)O)cc1
InChIInChI=1S/4C7H8O3S/c4*1-6-2-4-7(5-3-6)11(8,9)10/h4*2-5H,1H3,(H,8,9,10)
InChIKeyATBDWDDPLPFQMR-UHFFFAOYSA-N
MW688.82 g/mol
LogP4.97
Rot. Bonds4

About 4-methylbenzenesulfonic acid

4-methylbenzenesulfonic acid (PubChem CID 157221593) has the molecular formula C28H32O12S4 and a molecular weight of 688.82 g/mol. Its IUPAC name is 4-methylbenzenesulfonic acid.

Molecular Properties

Compound Name4-methylbenzenesulfonic acid
PubChem CID157221593
Molecular FormulaC28H32O12S4
Molecular Weight688.82 g/mol
Exact Mass688.08
IUPAC Name4-methylbenzenesulfonic acid
SMILESCc1ccc(S(=O)(=O)O)cc1.Cc1ccc(S(=O)(=O)O)cc1.Cc1ccc(S(=O)(=O)O)cc1.Cc1ccc(S(=O)(=O)O)cc1
InChIInChI=1S/4C7H8O3S/c4*1-6-2-4-7(5-3-6)11(8,9)10/h4*2-5H,1H3,(H,8,9,10)
InChIKeyATBDWDDPLPFQMR-UHFFFAOYSA-N
XLogP4.97
TPSA217.48 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms44
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500688.82
LogP ≤ 54.97
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

4-methylbenzenesulfonic acid;hydrobromide
CID 87724042
λ2-stannane;4-methylbenzenesulfonic acid
CID 173313269
CID 6371597
CID 6371597
azane;4-methylbenzenesulfonic acid;hydrate
CID 87973171
methanol;4-methylbenzenesulfonic acid;nickel
CID 162157785
benzene;4-methylbenzenesulfonic acid
CID 22637252
ethene;bis(4-methylbenzenesulfonic acid)
CID 175141625
(125I)iodomethane;4-methylbenzenesulfonic acid
CID 158752448
bis(cyclopentane);bis(4-methylbenzenesulfonic acid);titanium(2+)
CID 23230882
dichloromethane;4-methylbenzenesulfonic acid
CID 158574203
4-methylbenzenesulfonic acid;O-methylhydroxylamine
CID 175159751
sodium;4-methylbenzenesulfonic acid;azide
CID 172780607

Frequently Asked Questions

What is the IUPAC name of 4-methylbenzenesulfonic acid?
The IUPAC name of 4-methylbenzenesulfonic acid (CID 157221593) is 4-methylbenzenesulfonic acid.
What is the SMILES notation for 4-methylbenzenesulfonic acid?
The canonical SMILES for 4-methylbenzenesulfonic acid is Cc1ccc(S(=O)(=O)O)cc1.Cc1ccc(S(=O)(=O)O)cc1.Cc1ccc(S(=O)(=O)O)cc1.Cc1ccc(S(=O)(=O)O)cc1.
What is the InChIKey of 4-methylbenzenesulfonic acid?
The InChIKey is ATBDWDDPLPFQMR-UHFFFAOYSA-N. The full InChI is InChI=1S/4C7H8O3S/c4*1-6-2-4-7(5-3-6)11(8,9)10/h4*2-5H,1H3,(H,8,9,10).
What are the key properties of 4-methylbenzenesulfonic acid?
4-methylbenzenesulfonic acid has a molecular weight of 688.82 g/mol, XLogP of 4.97, 4 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methylbenzenesulfonic acid is sourced from PubChem (CID 157221593), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).