4-methylbenzenesulfonic acid;hydrobromide

C7H9BrO3S — CID 87724042

IUPAC4-methylbenzenesulfonic acid;hydrobromide
SMILESBr.Cc1ccc(S(=O)(=O)O)cc1
InChIInChI=1S/C7H8O3S.BrH/c1-6-2-4-7(5-3-6)11(8,9)10;/h2-5H,1H3,(H,8,9,10);1H
InChIKeyCCDUKOBGOVJQSK-UHFFFAOYSA-N
MW253.12 g/mol
LogP1.82
Rot. Bonds1

About 4-methylbenzenesulfonic acid;hydrobromide

4-methylbenzenesulfonic acid;hydrobromide (PubChem CID 87724042) has the molecular formula C7H9BrO3S and a molecular weight of 253.12 g/mol. Its IUPAC name is 4-methylbenzenesulfonic acid;hydrobromide.

Molecular Properties

Compound Name4-methylbenzenesulfonic acid;hydrobromide
PubChem CID87724042
Molecular FormulaC7H9BrO3S
Molecular Weight253.12 g/mol
Exact Mass251.95
IUPAC Name4-methylbenzenesulfonic acid;hydrobromide
SMILESBr.Cc1ccc(S(=O)(=O)O)cc1
InChIInChI=1S/C7H8O3S.BrH/c1-6-2-4-7(5-3-6)11(8,9)10;/h2-5H,1H3,(H,8,9,10);1H
InChIKeyCCDUKOBGOVJQSK-UHFFFAOYSA-N
XLogP1.82
TPSA54.37 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500253.12
LogP ≤ 51.82
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

4-methylbenzenesulfonic acid
CID 157221593
λ2-stannane;4-methylbenzenesulfonic acid
CID 173313269
CID 6371597
CID 6371597
methanol;4-methylbenzenesulfonic acid;nickel
CID 162157785
azane;4-methylbenzenesulfonic acid;hydrate
CID 87973171
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;hydrobromide?
The IUPAC name of 4-methylbenzenesulfonic acid;hydrobromide (CID 87724042) is 4-methylbenzenesulfonic acid;hydrobromide.
What is the SMILES notation for 4-methylbenzenesulfonic acid;hydrobromide?
The canonical SMILES for 4-methylbenzenesulfonic acid;hydrobromide is Br.Cc1ccc(S(=O)(=O)O)cc1.
What is the InChIKey of 4-methylbenzenesulfonic acid;hydrobromide?
The InChIKey is CCDUKOBGOVJQSK-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H8O3S.BrH/c1-6-2-4-7(5-3-6)11(8,9)10;/h2-5H,1H3,(H,8,9,10);1H.
What are the key properties of 4-methylbenzenesulfonic acid;hydrobromide?
4-methylbenzenesulfonic acid;hydrobromide has a molecular weight of 253.12 g/mol, XLogP of 1.82, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methylbenzenesulfonic acid;hydrobromide is sourced from PubChem (CID 87724042), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).