benzene;4-methylbenzenesulfonic acid

C13H14O3S — CID 22637252

IUPACbenzene;4-methylbenzenesulfonic acid
SMILESCc1ccc(S(=O)(=O)O)cc1.c1ccccc1
InChIInChI=1S/C7H8O3S.C6H6/c1-6-2-4-7(5-3-6)11(8,9)10;1-2-4-6-5-3-1/h2-5H,1H3,(H,8,9,10);1-6H
InChIKeyASECQKAOOLEMTR-UHFFFAOYSA-N
MW250.32 g/mol
LogP2.93
Rot. Bonds1

About benzene;4-methylbenzenesulfonic acid

benzene;4-methylbenzenesulfonic acid (PubChem CID 22637252) has the molecular formula C13H14O3S and a molecular weight of 250.32 g/mol. Its IUPAC name is benzene;4-methylbenzenesulfonic acid.

Molecular Properties

Compound Namebenzene;4-methylbenzenesulfonic acid
PubChem CID22637252
Molecular FormulaC13H14O3S
Molecular Weight250.32 g/mol
Exact Mass250.07
IUPAC Namebenzene;4-methylbenzenesulfonic acid
SMILESCc1ccc(S(=O)(=O)O)cc1.c1ccccc1
InChIInChI=1S/C7H8O3S.C6H6/c1-6-2-4-7(5-3-6)11(8,9)10;1-2-4-6-5-3-1/h2-5H,1H3,(H,8,9,10);1-6H
InChIKeyASECQKAOOLEMTR-UHFFFAOYSA-N
XLogP2.93
TPSA54.37 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500250.32
LogP ≤ 52.93
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
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
ethene;bis(4-methylbenzenesulfonic acid)
CID 175141625
(125I)iodomethane;4-methylbenzenesulfonic acid
CID 158752448
azulene;4-methylbenzenesulfonic acid
CID 172756596
carbamic acid;4-methylbenzenesulfonic acid
CID 172730422
bis(cyclopentane);bis(4-methylbenzenesulfonic acid);titanium(2+)
CID 23230882
4-methylbenzenesulfonic acid;phthalic acid
CID 87829306

Frequently Asked Questions

What is the IUPAC name of benzene;4-methylbenzenesulfonic acid?
The IUPAC name of benzene;4-methylbenzenesulfonic acid (CID 22637252) is benzene;4-methylbenzenesulfonic acid.
What is the SMILES notation for benzene;4-methylbenzenesulfonic acid?
The canonical SMILES for benzene;4-methylbenzenesulfonic acid is Cc1ccc(S(=O)(=O)O)cc1.c1ccccc1.
What is the InChIKey of benzene;4-methylbenzenesulfonic acid?
The InChIKey is ASECQKAOOLEMTR-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H8O3S.C6H6/c1-6-2-4-7(5-3-6)11(8,9)10;1-2-4-6-5-3-1/h2-5H,1H3,(H,8,9,10);1-6H.
What are the key properties of benzene;4-methylbenzenesulfonic acid?
benzene;4-methylbenzenesulfonic acid has a molecular weight of 250.32 g/mol, XLogP of 2.93, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for benzene;4-methylbenzenesulfonic acid is sourced from PubChem (CID 22637252), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).