[3-(2-methylpropyl)phenyl] 4-methylbenzenesulfonate

C17H20O3S — CID 87697587

IUPAC[3-(2-methylpropyl)phenyl] 4-methylbenzenesulfonate
SMILESCc1ccc(S(=O)(=O)Oc2cccc(CC(C)C)c2)cc1
InChIInChI=1S/C17H20O3S/c1-13(2)11-15-5-4-6-16(12-15)20-21(18,19)17-9-7-14(3)8-10-17/h4-10,12-13H,11H2,1-3H3
InChIKeyCNXSFFUOFCTSIE-UHFFFAOYSA-N
MW304.41 g/mol
LogP3.96
Rot. Bonds5

About [3-(2-methylpropyl)phenyl] 4-methylbenzenesulfonate

[3-(2-methylpropyl)phenyl] 4-methylbenzenesulfonate (PubChem CID 87697587) has the molecular formula C17H20O3S and a molecular weight of 304.41 g/mol. Its IUPAC name is [3-(2-methylpropyl)phenyl] 4-methylbenzenesulfonate.

Molecular Properties

Compound Name[3-(2-methylpropyl)phenyl] 4-methylbenzenesulfonate
PubChem CID87697587
Molecular FormulaC17H20O3S
Molecular Weight304.41 g/mol
Exact Mass304.11
IUPAC Name[3-(2-methylpropyl)phenyl] 4-methylbenzenesulfonate
SMILESCc1ccc(S(=O)(=O)Oc2cccc(CC(C)C)c2)cc1
InChIInChI=1S/C17H20O3S/c1-13(2)11-15-5-4-6-16(12-15)20-21(18,19)17-9-7-14(3)8-10-17/h4-10,12-13H,11H2,1-3H3
InChIKeyCNXSFFUOFCTSIE-UHFFFAOYSA-N
XLogP3.96
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.41
LogP ≤ 53.96
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

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Related Compounds

[3-[2-(dimethylamino)propyl]phenyl] 4-methylbenzenesulfonate
CID 23034261
(3-ethylphenyl) 4-methylbenzenesulfonate
CID 18424481
[3-(1-hydroxyethyl)phenyl] 4-methylbenzenesulfonate
CID 87296887
[3-(1-methoxyethyl)phenyl] 4-methylbenzenesulfonate
CID 87298184
[3-(4-methylphenyl)sulfonyloxyphenyl]methyl 2-cyanoacetate
CID 87297743
[3-(trifluoromethyl)phenyl] 4-methylbenzenesulfonate
CID 11243986
[3-[cyano(phenylmethoxy)methyl]phenyl] 4-methylbenzenesulfonate
CID 87298330
[3-[1-(benzylideneamino)ethyl]phenyl] 4-methylbenzenesulfonate
CID 123336581
methyl 2-[3-(4-methylphenyl)sulfonyloxyphenyl]-2-phenylmethoxyacetate
CID 87298251
[3-[(2R,3R)-1-(dimethylamino)-2-methylpentan-3-yl]phenyl] 4-methylbenzenesulfonate
CID 66553530
[4-[2-(dimethylamino)propyl]phenyl] 4-methylbenzenesulfonate
CID 87296705
[3-[[3-(benzenesulfonyloxy)phenyl]carbamoylamino]phenyl] 4-methylbenzenesulfonate
CID 142536597

Frequently Asked Questions

What is the IUPAC name of [3-(2-methylpropyl)phenyl] 4-methylbenzenesulfonate?
The IUPAC name of [3-(2-methylpropyl)phenyl] 4-methylbenzenesulfonate (CID 87697587) is [3-(2-methylpropyl)phenyl] 4-methylbenzenesulfonate.
What is the SMILES notation for [3-(2-methylpropyl)phenyl] 4-methylbenzenesulfonate?
The canonical SMILES for [3-(2-methylpropyl)phenyl] 4-methylbenzenesulfonate is Cc1ccc(S(=O)(=O)Oc2cccc(CC(C)C)c2)cc1.
What is the InChIKey of [3-(2-methylpropyl)phenyl] 4-methylbenzenesulfonate?
The InChIKey is CNXSFFUOFCTSIE-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H20O3S/c1-13(2)11-15-5-4-6-16(12-15)20-21(18,19)17-9-7-14(3)8-10-17/h4-10,12-13H,11H2,1-3H3.
What are the key properties of [3-(2-methylpropyl)phenyl] 4-methylbenzenesulfonate?
[3-(2-methylpropyl)phenyl] 4-methylbenzenesulfonate has a molecular weight of 304.41 g/mol, XLogP of 3.96, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [3-(2-methylpropyl)phenyl] 4-methylbenzenesulfonate is sourced from PubChem (CID 87697587), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).