1-[2-(benzenesulfonyl)prop-2-enylsulfonyl]-4-methylbenzene

C16H16O4S2 — CID 40578886

IUPAC1-[2-(benzenesulfonyl)prop-2-enylsulfonyl]-4-methylbenzene
SMILESC=C(CS(=O)(=O)c1ccc(C)cc1)S(=O)(=O)c1ccccc1
InChIInChI=1S/C16H16O4S2/c1-13-8-10-15(11-9-13)21(17,18)12-14(2)22(19,20)16-6-4-3-5-7-16/h3-11H,2,12H2,1H3
InChIKeyGTHPTUKIKPIJRJ-UHFFFAOYSA-N
MW336.43 g/mol
LogP2.76
Rot. Bonds5

About 1-[2-(benzenesulfonyl)prop-2-enylsulfonyl]-4-methylbenzene

1-[2-(benzenesulfonyl)prop-2-enylsulfonyl]-4-methylbenzene (PubChem CID 40578886) has the molecular formula C16H16O4S2 and a molecular weight of 336.43 g/mol. Its IUPAC name is 1-[2-(benzenesulfonyl)prop-2-enylsulfonyl]-4-methylbenzene.

Molecular Properties

Compound Name1-[2-(benzenesulfonyl)prop-2-enylsulfonyl]-4-methylbenzene
PubChem CID40578886
Molecular FormulaC16H16O4S2
Molecular Weight336.43 g/mol
Exact Mass336.05
IUPAC Name1-[2-(benzenesulfonyl)prop-2-enylsulfonyl]-4-methylbenzene
SMILESC=C(CS(=O)(=O)c1ccc(C)cc1)S(=O)(=O)c1ccccc1
InChIInChI=1S/C16H16O4S2/c1-13-8-10-15(11-9-13)21(17,18)12-14(2)22(19,20)16-6-4-3-5-7-16/h3-11H,2,12H2,1H3
InChIKeyGTHPTUKIKPIJRJ-UHFFFAOYSA-N
XLogP2.76
TPSA68.28 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.43
LogP ≤ 52.76
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

1-ethyl-4-[2-(4-ethylphenyl)sulfonylprop-2-enylsulfonyl]benzene
CID 102143611
N-[(E)-1-(benzenesulfonyl)propan-2-ylideneamino]-4-methylbenzenesulfonamide
CID 137357878
2-[(4-methylphenyl)sulfonylmethyl]prop-2-enoic acid;bis(prop-1-ene)
CID 144994130
2-(4-methylphenyl)sulfonyl-N,N-diphenylacetamide
CID 3265558
phenyl 2-(4-methylphenyl)sulfonylacetate
CID 102223782
2-(4-methylphenyl)sulfonylacetyl bromide
CID 71420756
2-(benzenesulfonylmethyl)prop-2-enoic acid
CID 14296318
3-(4-methylphenyl)sulfonylprop-1-en-2-yl acetate
CID 12592297
1-(1-bromoethenylsulfonyl)-4-methylbenzene
CID 13203013
1-(1-iodoethenylsulfonyl)-4-methylbenzene
CID 174930714
1-(4-methylphenyl)sulfonylethenamine
CID 57364782
3-(benzenesulfonyl)-2-oxopropanoic acid
CID 91929914

Frequently Asked Questions

What is the IUPAC name of 1-[2-(benzenesulfonyl)prop-2-enylsulfonyl]-4-methylbenzene?
The IUPAC name of 1-[2-(benzenesulfonyl)prop-2-enylsulfonyl]-4-methylbenzene (CID 40578886) is 1-[2-(benzenesulfonyl)prop-2-enylsulfonyl]-4-methylbenzene.
What is the SMILES notation for 1-[2-(benzenesulfonyl)prop-2-enylsulfonyl]-4-methylbenzene?
The canonical SMILES for 1-[2-(benzenesulfonyl)prop-2-enylsulfonyl]-4-methylbenzene is C=C(CS(=O)(=O)c1ccc(C)cc1)S(=O)(=O)c1ccccc1.
What is the InChIKey of 1-[2-(benzenesulfonyl)prop-2-enylsulfonyl]-4-methylbenzene?
The InChIKey is GTHPTUKIKPIJRJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16O4S2/c1-13-8-10-15(11-9-13)21(17,18)12-14(2)22(19,20)16-6-4-3-5-7-16/h3-11H,2,12H2,1H3.
What are the key properties of 1-[2-(benzenesulfonyl)prop-2-enylsulfonyl]-4-methylbenzene?
1-[2-(benzenesulfonyl)prop-2-enylsulfonyl]-4-methylbenzene has a molecular weight of 336.43 g/mol, XLogP of 2.76, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(benzenesulfonyl)prop-2-enylsulfonyl]-4-methylbenzene is sourced from PubChem (CID 40578886), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).