prop-2-ynyl 2-(4-methylphenyl)sulfonylethanesulfonate

C12H14O5S2 — CID 89235594

IUPACprop-2-ynyl 2-(4-methylphenyl)sulfonylethanesulfonate
SMILESC#CCOS(=O)(=O)CCS(=O)(=O)c1ccc(C)cc1
InChIInChI=1S/C12H14O5S2/c1-3-8-17-19(15,16)10-9-18(13,14)12-6-4-11(2)5-7-12/h1,4-7H,8-10H2,2H3
InChIKeyJXJHWEIARUDCMU-UHFFFAOYSA-N
MW302.37 g/mol
LogP0.75
Rot. Bonds6

About prop-2-ynyl 2-(4-methylphenyl)sulfonylethanesulfonate

prop-2-ynyl 2-(4-methylphenyl)sulfonylethanesulfonate (PubChem CID 89235594) has the molecular formula C12H14O5S2 and a molecular weight of 302.37 g/mol. Its IUPAC name is prop-2-ynyl 2-(4-methylphenyl)sulfonylethanesulfonate.

Molecular Properties

Compound Nameprop-2-ynyl 2-(4-methylphenyl)sulfonylethanesulfonate
PubChem CID89235594
Molecular FormulaC12H14O5S2
Molecular Weight302.37 g/mol
Exact Mass302.03
IUPAC Nameprop-2-ynyl 2-(4-methylphenyl)sulfonylethanesulfonate
SMILESC#CCOS(=O)(=O)CCS(=O)(=O)c1ccc(C)cc1
InChIInChI=1S/C12H14O5S2/c1-3-8-17-19(15,16)10-9-18(13,14)12-6-4-11(2)5-7-12/h1,4-7H,8-10H2,2H3
InChIKeyJXJHWEIARUDCMU-UHFFFAOYSA-N
XLogP0.75
TPSA77.51 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.37
LogP ≤ 50.75
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

1-methyl-4-pent-4-ynylsulfonylbenzene
CID 12928092
2-(4-methylphenyl)sulfonylethanesulfonic acid
CID 21412922
1-methyl-4-[16-(4-methylphenyl)sulfonylhexadecylsulfonyl]benzene
CID 67740861
1-methyl-4-[19-(4-methylphenyl)sulfonylnonadecylsulfonyl]benzene
CID 67740848
2-[2-[2-(2-prop-2-ynoxyethoxy)ethoxy]ethoxy]ethyl 4-methylbenzenesulfonate
CID 87060474
N-(4-methylphenyl)-4-prop-2-ynoxybenzenesulfonamide
CID 141457876
[(E)-2,2,2-trifluoroethylideneamino] 2-(4-methylphenyl)sulfonylethanesulfonate
CID 142271865
2-[2-[2-(4-methylphenyl)sulfonylethoxy]ethoxy]ethyl 4-methylbenzenesulfonate
CID 3123163
bis[2-(4-methylphenyl)sulfonylethyl] oxalate
CID 58807069
1-(2-tert-butylsulfanylethylsulfonyl)-4-methylbenzene
CID 71325415
ethane;1-ethylsulfonyl-4-methylbenzene
CID 142583091
sodium;hydride;prop-2-ynyl propane-1-sulfonate
CID 175482201

Frequently Asked Questions

What is the IUPAC name of prop-2-ynyl 2-(4-methylphenyl)sulfonylethanesulfonate?
The IUPAC name of prop-2-ynyl 2-(4-methylphenyl)sulfonylethanesulfonate (CID 89235594) is prop-2-ynyl 2-(4-methylphenyl)sulfonylethanesulfonate.
What is the SMILES notation for prop-2-ynyl 2-(4-methylphenyl)sulfonylethanesulfonate?
The canonical SMILES for prop-2-ynyl 2-(4-methylphenyl)sulfonylethanesulfonate is C#CCOS(=O)(=O)CCS(=O)(=O)c1ccc(C)cc1.
What is the InChIKey of prop-2-ynyl 2-(4-methylphenyl)sulfonylethanesulfonate?
The InChIKey is JXJHWEIARUDCMU-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14O5S2/c1-3-8-17-19(15,16)10-9-18(13,14)12-6-4-11(2)5-7-12/h1,4-7H,8-10H2,2H3.
What are the key properties of prop-2-ynyl 2-(4-methylphenyl)sulfonylethanesulfonate?
prop-2-ynyl 2-(4-methylphenyl)sulfonylethanesulfonate has a molecular weight of 302.37 g/mol, XLogP of 0.75, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for prop-2-ynyl 2-(4-methylphenyl)sulfonylethanesulfonate is sourced from PubChem (CID 89235594), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).