2-(3-cyano-3-methylbutyl)-4-methylbenzenesulfonic acid

C13H17NO3S — CID 172786779

IUPAC2-(3-cyano-3-methylbutyl)-4-methylbenzenesulfonic acid
SMILESCc1ccc(S(=O)(=O)O)c(CCC(C)(C)C#N)c1
InChIInChI=1S/C13H17NO3S/c1-10-4-5-12(18(15,16)17)11(8-10)6-7-13(2,3)9-14/h4-5,8H,6-7H2,1-3H3,(H,15,16,17)
InChIKeyOZUDSKUEIBCGDZ-UHFFFAOYSA-N
MW267.35 g/mol
LogP2.72
Rot. Bonds4

About 2-(3-cyano-3-methylbutyl)-4-methylbenzenesulfonic acid

2-(3-cyano-3-methylbutyl)-4-methylbenzenesulfonic acid (PubChem CID 172786779) has the molecular formula C13H17NO3S and a molecular weight of 267.35 g/mol. Its IUPAC name is 2-(3-cyano-3-methylbutyl)-4-methylbenzenesulfonic acid.

Molecular Properties

Compound Name2-(3-cyano-3-methylbutyl)-4-methylbenzenesulfonic acid
PubChem CID172786779
Molecular FormulaC13H17NO3S
Molecular Weight267.35 g/mol
Exact Mass267.09
IUPAC Name2-(3-cyano-3-methylbutyl)-4-methylbenzenesulfonic acid
SMILESCc1ccc(S(=O)(=O)O)c(CCC(C)(C)C#N)c1
InChIInChI=1S/C13H17NO3S/c1-10-4-5-12(18(15,16)17)11(8-10)6-7-13(2,3)9-14/h4-5,8H,6-7H2,1-3H3,(H,15,16,17)
InChIKeyOZUDSKUEIBCGDZ-UHFFFAOYSA-N
XLogP2.72
TPSA78.16 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500267.35
LogP ≤ 52.72
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
4-methyl-2-(2-phenylethyl)benzenesulfonic acid
CID 19769457
4-methyl-2-octadecylbenzenesulfonic acid
CID 54163879
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-(2-formamidoethyl)-4-methylbenzenesulfonic acid
CID 88823138
2-[(1-cyanocyclopropyl)methyl]-4-methylbenzenesulfonic acid
CID 87411063
4-methyl-2-(2-oxopropyl)benzenesulfonic acid
CID 19030411
4-methyl-2-[3-[3-[3-(5-methyl-2-sulfophenyl)propyl]phenyl]propyl]benzenesulfonic acid
CID 129185635
2-[(3S)-3-hydroxy-4-(5-methyl-2-sulfophenyl)butyl]-4-methylbenzenesulfonic acid
CID 118646437
4-methyl-2-[2-[3-(trifluoromethyl)phenyl]ethyl]benzenesulfonic acid
CID 54384107
4-methyl-2-(5-methylheptyl)benzenesulfonic acid
CID 20534379

Frequently Asked Questions

What is the IUPAC name of 2-(3-cyano-3-methylbutyl)-4-methylbenzenesulfonic acid?
The IUPAC name of 2-(3-cyano-3-methylbutyl)-4-methylbenzenesulfonic acid (CID 172786779) is 2-(3-cyano-3-methylbutyl)-4-methylbenzenesulfonic acid.
What is the SMILES notation for 2-(3-cyano-3-methylbutyl)-4-methylbenzenesulfonic acid?
The canonical SMILES for 2-(3-cyano-3-methylbutyl)-4-methylbenzenesulfonic acid is Cc1ccc(S(=O)(=O)O)c(CCC(C)(C)C#N)c1.
What is the InChIKey of 2-(3-cyano-3-methylbutyl)-4-methylbenzenesulfonic acid?
The InChIKey is OZUDSKUEIBCGDZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17NO3S/c1-10-4-5-12(18(15,16)17)11(8-10)6-7-13(2,3)9-14/h4-5,8H,6-7H2,1-3H3,(H,15,16,17).
What are the key properties of 2-(3-cyano-3-methylbutyl)-4-methylbenzenesulfonic acid?
2-(3-cyano-3-methylbutyl)-4-methylbenzenesulfonic acid has a molecular weight of 267.35 g/mol, XLogP of 2.72, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-cyano-3-methylbutyl)-4-methylbenzenesulfonic acid is sourced from PubChem (CID 172786779), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).