2-[(1-cyanocyclopropyl)methyl]-4-methylbenzenesulfonic acid

C12H13NO3S — CID 87411063

IUPAC2-[(1-cyanocyclopropyl)methyl]-4-methylbenzenesulfonic acid
SMILESCc1ccc(S(=O)(=O)O)c(CC2(C#N)CC2)c1
InChIInChI=1S/C12H13NO3S/c1-9-2-3-11(17(14,15)16)10(6-9)7-12(8-13)4-5-12/h2-3,6H,4-5,7H2,1H3,(H,14,15,16)
InChIKeyZJJBRROHYGSBIT-UHFFFAOYSA-N
MW251.31 g/mol
LogP2.09
Rot. Bonds3

About 2-[(1-cyanocyclopropyl)methyl]-4-methylbenzenesulfonic acid

2-[(1-cyanocyclopropyl)methyl]-4-methylbenzenesulfonic acid (PubChem CID 87411063) has the molecular formula C12H13NO3S and a molecular weight of 251.31 g/mol. Its IUPAC name is 2-[(1-cyanocyclopropyl)methyl]-4-methylbenzenesulfonic acid.

Molecular Properties

Compound Name2-[(1-cyanocyclopropyl)methyl]-4-methylbenzenesulfonic acid
PubChem CID87411063
Molecular FormulaC12H13NO3S
Molecular Weight251.31 g/mol
Exact Mass251.06
IUPAC Name2-[(1-cyanocyclopropyl)methyl]-4-methylbenzenesulfonic acid
SMILESCc1ccc(S(=O)(=O)O)c(CC2(C#N)CC2)c1
InChIInChI=1S/C12H13NO3S/c1-9-2-3-11(17(14,15)16)10(6-9)7-12(8-13)4-5-12/h2-3,6H,4-5,7H2,1H3,(H,14,15,16)
InChIKeyZJJBRROHYGSBIT-UHFFFAOYSA-N
XLogP2.09
TPSA78.16 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500251.31
LogP ≤ 52.09
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

4-methyl-2-prop-2-ynylbenzenesulfonic acid
CID 87262958
2-[[4-ethenyl-4-hydroxy-1-[(5-methyl-2-sulfophenyl)methyl]cyclohexyl]methyl]-4-methylbenzenesulfonic acid
CID 172692128
4-methyl-2-[1,1,2,2-tetradeuterio-2-(5-methyl-2-sulfophenyl)ethyl]benzenesulfonic acid
CID 175863440
2-(fluoromethyl)-4-methylbenzenesulfonic acid
CID 87154688
2-(3-cyano-3-methylbutyl)-4-methylbenzenesulfonic acid
CID 172786779
4-methyl-2-(2-oxopropyl)benzenesulfonic acid
CID 19030411
2-[(1-ethenyl-2-oxabicyclo[2.2.2]octan-4-yl)methyl]-4-methylbenzenesulfonic acid
CID 170316883
1-[(2-methoxy-5-methylphenyl)methyl]cyclobutane-1-carbonitrile
CID 65376622
1-[(2-hydroxysulfonothioyl-5-methylphenyl)methyl]-N-methylcyclopropan-1-amine;hydrochloride
CID 90301197
1-[(2,5-dimethylphenyl)methyl]-4-ethylcyclohexane-1-carbonitrile
CID 65393065
2-[(3S)-3-hydroxy-4-(5-methyl-2-sulfophenyl)butyl]-4-methylbenzenesulfonic acid
CID 118646437
4-methyl-2-(2-phenylethyl)benzenesulfonic acid
CID 19769457

Frequently Asked Questions

What is the IUPAC name of 2-[(1-cyanocyclopropyl)methyl]-4-methylbenzenesulfonic acid?
The IUPAC name of 2-[(1-cyanocyclopropyl)methyl]-4-methylbenzenesulfonic acid (CID 87411063) is 2-[(1-cyanocyclopropyl)methyl]-4-methylbenzenesulfonic acid.
What is the SMILES notation for 2-[(1-cyanocyclopropyl)methyl]-4-methylbenzenesulfonic acid?
The canonical SMILES for 2-[(1-cyanocyclopropyl)methyl]-4-methylbenzenesulfonic acid is Cc1ccc(S(=O)(=O)O)c(CC2(C#N)CC2)c1.
What is the InChIKey of 2-[(1-cyanocyclopropyl)methyl]-4-methylbenzenesulfonic acid?
The InChIKey is ZJJBRROHYGSBIT-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13NO3S/c1-9-2-3-11(17(14,15)16)10(6-9)7-12(8-13)4-5-12/h2-3,6H,4-5,7H2,1H3,(H,14,15,16).
What are the key properties of 2-[(1-cyanocyclopropyl)methyl]-4-methylbenzenesulfonic acid?
2-[(1-cyanocyclopropyl)methyl]-4-methylbenzenesulfonic acid has a molecular weight of 251.31 g/mol, XLogP of 2.09, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(1-cyanocyclopropyl)methyl]-4-methylbenzenesulfonic acid is sourced from PubChem (CID 87411063), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).