1-(4-ethenylphenyl)-3-(4-methylphenyl)sulfonyloxypropane-1-sulfinate

C18H19O5S2- — CID 57003197

IUPAC1-(4-ethenylphenyl)-3-(4-methylphenyl)sulfonyloxypropane-1-sulfinate
SMILESC=Cc1ccc(C(CCOS(=O)(=O)c2ccc(C)cc2)S(=O)[O-])cc1
InChIInChI=1S/C18H20O5S2/c1-3-15-6-8-16(9-7-15)18(24(19)20)12-13-23-25(21,22)17-10-4-14(2)5-11-17/h3-11,18H,1,12-13H2,2H3,(H,19,20)/p-1
InChIKeyCDIQFUARBBNABB-UHFFFAOYSA-M
MW379.48 g/mol
LogP3.35
Rot. Bonds8

About 1-(4-ethenylphenyl)-3-(4-methylphenyl)sulfonyloxypropane-1-sulfinate

1-(4-ethenylphenyl)-3-(4-methylphenyl)sulfonyloxypropane-1-sulfinate (PubChem CID 57003197) has the molecular formula C18H19O5S2- and a molecular weight of 379.48 g/mol. Its IUPAC name is 1-(4-ethenylphenyl)-3-(4-methylphenyl)sulfonyloxypropane-1-sulfinate.

Molecular Properties

Compound Name1-(4-ethenylphenyl)-3-(4-methylphenyl)sulfonyloxypropane-1-sulfinate
PubChem CID57003197
Molecular FormulaC18H19O5S2-
Molecular Weight379.48 g/mol
Exact Mass379.07
IUPAC Name1-(4-ethenylphenyl)-3-(4-methylphenyl)sulfonyloxypropane-1-sulfinate
SMILESC=Cc1ccc(C(CCOS(=O)(=O)c2ccc(C)cc2)S(=O)[O-])cc1
InChIInChI=1S/C18H20O5S2/c1-3-15-6-8-16(9-7-15)18(24(19)20)12-13-23-25(21,22)17-10-4-14(2)5-11-17/h3-11,18H,1,12-13H2,2H3,(H,19,20)/p-1
InChIKeyCDIQFUARBBNABB-UHFFFAOYSA-M
XLogP3.35
TPSA83.50 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.48
LogP ≤ 53.35
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

[(3R)-3-hydroxypent-4-enyl] 4-methylbenzenesulfonate
CID 132553821
[(3R)-3-propan-2-ylpent-4-enyl] 4-methylbenzenesulfonate
CID 10379051
[(3S)-3-propan-2-ylpent-4-enyl] 4-methylbenzenesulfonate
CID 10379050
ethene;2-(4-methylphenyl)sulfonyloxyethyl 4-methylbenzenesulfonate
CID 173100984
[(3R)-3-hydroxy-4-methylpentyl] 4-methylbenzenesulfonate
CID 129395526
3-methylhexyl 4-methylbenzenesulfonate
CID 126653176
4-ethenoxybutyl 4-ethenylbenzenesulfonate
CID 20697219
[3-(4-chlorophenyl)-4-methylpent-4-enyl] 4-methylbenzenesulfonate
CID 171718978
3-(4-methylphenyl)sulfonyloxynon-8-enyl 4-methylbenzenesulfonate
CID 15155889
6-ethenoxyhexyl 4-methylbenzenesulfonate
CID 87605093
[(3R)-5-chloro-3-methylpentyl] 4-methylbenzenesulfonate
CID 13192438
[3,4-dimethylidene-6-(4-methylphenyl)sulfonyloxyhexyl] 4-methylbenzenesulfonate
CID 15321034

Frequently Asked Questions

What is the IUPAC name of 1-(4-ethenylphenyl)-3-(4-methylphenyl)sulfonyloxypropane-1-sulfinate?
The IUPAC name of 1-(4-ethenylphenyl)-3-(4-methylphenyl)sulfonyloxypropane-1-sulfinate (CID 57003197) is 1-(4-ethenylphenyl)-3-(4-methylphenyl)sulfonyloxypropane-1-sulfinate.
What is the SMILES notation for 1-(4-ethenylphenyl)-3-(4-methylphenyl)sulfonyloxypropane-1-sulfinate?
The canonical SMILES for 1-(4-ethenylphenyl)-3-(4-methylphenyl)sulfonyloxypropane-1-sulfinate is C=Cc1ccc(C(CCOS(=O)(=O)c2ccc(C)cc2)S(=O)[O-])cc1.
What is the InChIKey of 1-(4-ethenylphenyl)-3-(4-methylphenyl)sulfonyloxypropane-1-sulfinate?
The InChIKey is CDIQFUARBBNABB-UHFFFAOYSA-M. The full InChI is InChI=1S/C18H20O5S2/c1-3-15-6-8-16(9-7-15)18(24(19)20)12-13-23-25(21,22)17-10-4-14(2)5-11-17/h3-11,18H,1,12-13H2,2H3,(H,19,20)/p-1.
What are the key properties of 1-(4-ethenylphenyl)-3-(4-methylphenyl)sulfonyloxypropane-1-sulfinate?
1-(4-ethenylphenyl)-3-(4-methylphenyl)sulfonyloxypropane-1-sulfinate has a molecular weight of 379.48 g/mol, XLogP of 3.35, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-ethenylphenyl)-3-(4-methylphenyl)sulfonyloxypropane-1-sulfinate is sourced from PubChem (CID 57003197), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).