3-(cyanomethyl)-4-methylbenzenesulfonic acid

C9H9NO3S — CID 87317914

IUPAC3-(cyanomethyl)-4-methylbenzenesulfonic acid
SMILESCc1ccc(S(=O)(=O)O)cc1CC#N
InChIInChI=1S/C9H9NO3S/c1-7-2-3-9(14(11,12)13)6-8(7)4-5-10/h2-3,6H,4H2,1H3,(H,11,12,13)
InChIKeyIZEYMISIIHHXJW-UHFFFAOYSA-N
MW211.24 g/mol
LogP1.31
Rot. Bonds2

About 3-(cyanomethyl)-4-methylbenzenesulfonic acid

3-(cyanomethyl)-4-methylbenzenesulfonic acid (PubChem CID 87317914) has the molecular formula C9H9NO3S and a molecular weight of 211.24 g/mol. Its IUPAC name is 3-(cyanomethyl)-4-methylbenzenesulfonic acid.

Molecular Properties

Compound Name3-(cyanomethyl)-4-methylbenzenesulfonic acid
PubChem CID87317914
Molecular FormulaC9H9NO3S
Molecular Weight211.24 g/mol
Exact Mass211.03
IUPAC Name3-(cyanomethyl)-4-methylbenzenesulfonic acid
SMILESCc1ccc(S(=O)(=O)O)cc1CC#N
InChIInChI=1S/C9H9NO3S/c1-7-2-3-9(14(11,12)13)6-8(7)4-5-10/h2-3,6H,4H2,1H3,(H,11,12,13)
InChIKeyIZEYMISIIHHXJW-UHFFFAOYSA-N
XLogP1.31
TPSA78.16 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500211.24
LogP ≤ 51.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

3,4-dimethylbenzenesulfonic acid;hydrate
CID 155773835
4-methyl-3-prop-2-enylbenzenesulfonic acid
CID 52911067
4-methyl-3-(3,3,3-trifluoropropyl)benzenesulfonic acid
CID 87154776
3,4-dimethylbenzenesulfonic acid;iron
CID 174654800
2-(5-bromo-2-methylphenyl)acetonitrile
CID 12056531
4-methyl-3-[(2-methyloxiran-2-yl)methyl]benzenesulfonic acid
CID 87851398
calcium;3,4-dimethylbenzenesulfonic acid;hydride
CID 173320059
cyanomethyl(trimethyl)azanium;4-methylbenzenesulfonic acid
CID 87839884
3-(3-hydroxypent-4-enyl)-4-methylbenzenesulfonic acid
CID 54378257
4-[(2-cyanoacetyl)amino]-3-methylbenzenesulfonic acid
CID 168524082
3,5-diethyl-4-methylbenzenesulfonic acid
CID 59753207
2-ethylbenzene-1,4-disulfonic acid
CID 57045221

Frequently Asked Questions

What is the IUPAC name of 3-(cyanomethyl)-4-methylbenzenesulfonic acid?
The IUPAC name of 3-(cyanomethyl)-4-methylbenzenesulfonic acid (CID 87317914) is 3-(cyanomethyl)-4-methylbenzenesulfonic acid.
What is the SMILES notation for 3-(cyanomethyl)-4-methylbenzenesulfonic acid?
The canonical SMILES for 3-(cyanomethyl)-4-methylbenzenesulfonic acid is Cc1ccc(S(=O)(=O)O)cc1CC#N.
What is the InChIKey of 3-(cyanomethyl)-4-methylbenzenesulfonic acid?
The InChIKey is IZEYMISIIHHXJW-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H9NO3S/c1-7-2-3-9(14(11,12)13)6-8(7)4-5-10/h2-3,6H,4H2,1H3,(H,11,12,13).
What are the key properties of 3-(cyanomethyl)-4-methylbenzenesulfonic acid?
3-(cyanomethyl)-4-methylbenzenesulfonic acid has a molecular weight of 211.24 g/mol, XLogP of 1.31, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(cyanomethyl)-4-methylbenzenesulfonic acid is sourced from PubChem (CID 87317914), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).