[2,4,6-tri(propan-2-yl)phenyl] prop-2-ene-1-sulfonate

C18H28O3S — CID 175284846

IUPAC[2,4,6-tri(propan-2-yl)phenyl] prop-2-ene-1-sulfonate
SMILESC=CCS(=O)(=O)Oc1c(C(C)C)cc(C(C)C)cc1C(C)C
InChIInChI=1S/C18H28O3S/c1-8-9-22(19,20)21-18-16(13(4)5)10-15(12(2)3)11-17(18)14(6)7/h8,10-14H,1,9H2,2-7H3
InChIKeyVQLLREFRRKITMX-UHFFFAOYSA-N
MW324.49 g/mol
LogP4.95
Rot. Bonds7

About [2,4,6-tri(propan-2-yl)phenyl] prop-2-ene-1-sulfonate

[2,4,6-tri(propan-2-yl)phenyl] prop-2-ene-1-sulfonate (PubChem CID 175284846) has the molecular formula C18H28O3S and a molecular weight of 324.49 g/mol. Its IUPAC name is [2,4,6-tri(propan-2-yl)phenyl] prop-2-ene-1-sulfonate.

Molecular Properties

Compound Name[2,4,6-tri(propan-2-yl)phenyl] prop-2-ene-1-sulfonate
PubChem CID175284846
Molecular FormulaC18H28O3S
Molecular Weight324.49 g/mol
Exact Mass324.18
IUPAC Name[2,4,6-tri(propan-2-yl)phenyl] prop-2-ene-1-sulfonate
SMILESC=CCS(=O)(=O)Oc1c(C(C)C)cc(C(C)C)cc1C(C)C
InChIInChI=1S/C18H28O3S/c1-8-9-22(19,20)21-18-16(13(4)5)10-15(12(2)3)11-17(18)14(6)7/h8,10-14H,1,9H2,2-7H3
InChIKeyVQLLREFRRKITMX-UHFFFAOYSA-N
XLogP4.95
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.49
LogP ≤ 54.95
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-ethenyl-1,3,5-tri(propan-2-yl)benzene
CID 12920624
[4-nitro-2,6-di(propan-2-yl)phenyl] N-[2-[2,4,6-tri(propan-2-yl)phenyl]acetyl]sulfamate
CID 10209327
[4-[(2-aminoacetyl)amino]-2,6-di(propan-2-yl)phenyl] N-[2-[2,4,6-tri(propan-2-yl)phenyl]acetyl]sulfamate
CID 10144694
2-[1-[(1Z)-penta-1,4-dienoxy]ethyl]-1,3,5-tri(propan-2-yl)benzene
CID 135061596
prop-2-enylsulfonyl prop-2-ene-1-sulfonate
CID 18671222
[2-oxo-2-(prop-2-enylamino)ethyl] 2-hydroxy-3,5-di(propan-2-yl)benzoate
CID 2531107
lithium 2,4,6-tri(propan-2-yl)benzenesulfonate
CID 155386874
1-[1-(4-fluorophenyl)prop-2-enylsulfonyl]-2,4-di(propan-2-yl)benzene
CID 174560866
(Z)-3-[2-methoxy-3,5-di(propan-2-yl)phenyl]but-2-enal
CID 11139861
[4-[[(2S)-2-amino-3-methylpentanoyl]amino]-2,6-di(propan-2-yl)phenyl] N-[2-[2,4,6-tri(propan-2-yl)phenyl]acetyl]sulfamate
CID 70131154
[2,6-di(propan-2-yl)phenyl] N-[(E)-3-[2,4,6-tri(propan-2-yl)phenyl]prop-2-enoyl]sulfamate
CID 10207878
1-[1-(4-fluorophenyl)prop-2-enylsulfonyl]-2,4-di(propan-2-yl)benzene;sulfuryl dichloride
CID 174560865

Frequently Asked Questions

What is the IUPAC name of [2,4,6-tri(propan-2-yl)phenyl] prop-2-ene-1-sulfonate?
The IUPAC name of [2,4,6-tri(propan-2-yl)phenyl] prop-2-ene-1-sulfonate (CID 175284846) is [2,4,6-tri(propan-2-yl)phenyl] prop-2-ene-1-sulfonate.
What is the SMILES notation for [2,4,6-tri(propan-2-yl)phenyl] prop-2-ene-1-sulfonate?
The canonical SMILES for [2,4,6-tri(propan-2-yl)phenyl] prop-2-ene-1-sulfonate is C=CCS(=O)(=O)Oc1c(C(C)C)cc(C(C)C)cc1C(C)C.
What is the InChIKey of [2,4,6-tri(propan-2-yl)phenyl] prop-2-ene-1-sulfonate?
The InChIKey is VQLLREFRRKITMX-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H28O3S/c1-8-9-22(19,20)21-18-16(13(4)5)10-15(12(2)3)11-17(18)14(6)7/h8,10-14H,1,9H2,2-7H3.
What are the key properties of [2,4,6-tri(propan-2-yl)phenyl] prop-2-ene-1-sulfonate?
[2,4,6-tri(propan-2-yl)phenyl] prop-2-ene-1-sulfonate has a molecular weight of 324.49 g/mol, XLogP of 4.95, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [2,4,6-tri(propan-2-yl)phenyl] prop-2-ene-1-sulfonate is sourced from PubChem (CID 175284846), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).