4-methylbenzenesulfonyl chloride;1-methyl-4-methylsulfonylbenzene;(4-methylphenyl)sulfonyl 4-methylbenzenesulfonate;methylsulfonylmethane;methylsulfonyl methanesulfonate;[4-(trifluoromethyl)phenyl]sulfonyl 4-methylbenzenesulfonate

C51H66ClF3O28S12 — CID 160722002

IUPAC4-methylbenzenesulfonyl chloride;1-methyl-4-methylsulfonylbenzene;(4-methylphenyl)sulfonyl 4-methylbenzenesulfonate;methylsulfonylmethane;methylsulfonyl methanesulfonate;[4-(trifluoromethyl)phenyl]sulfonyl 4-methylbenzenesulfonate
SMILESCS(=O)(=O)OS(C)(=O)=O.CS(=O)(=O)OS(C)(=O)=O.CS(C)(=O)=O.CS(C)(=O)=O.Cc1ccc(S(=O)(=O)Cl)cc1.Cc1ccc(S(=O)(=O)OS(=O)(=O)c2ccc(C(F)(F)F)cc2)cc1.Cc1ccc(S(=O)(=O)OS(=O)(=O)c2ccc(C)cc2)cc1.Cc1ccc(S(C)(=O)=O)cc1
InChIInChI=1S/C14H11F3O5S2.C14H14O5S2.C8H10O2S.C7H7ClO2S.2C2H6O5S2.2C2H6O2S/c1-10-2-6-12(7-3-10)23(18,19)22-24(20,21)13-8-4-11(5-9-13)14(15,16)17;1-11-3-7-13(8-4-11)20(15,16)19-21(17,18)14-9-5-12(2)6-10-14;1-7-3-5-8(6-4-7)11(2,9)10;1-6-2-4-7(5-3-6)11(8,9)10;2*1-8(3,4)7-9(2,5)6;2*1-5(2,3)4/h2-9H,1H3;3-10H,1-2H3;3-6H,1-2H3;2-5H,1H3;2*1-2H3;2*1-2H3
InChIKeyRTFLQBJYBQSZGN-UHFFFAOYSA-N
MW1604.31 g/mol
LogP5.99
Rot. Bonds14

About 4-methylbenzenesulfonyl chloride;1-methyl-4-methylsulfonylbenzene;(4-methylphenyl)sulfonyl 4-methylbenzenesulfonate;methylsulfonylmethane;methylsulfonyl methanesulfonate;[4-(trifluoromethyl)phenyl]sulfonyl 4-methylbenzenesulfonate

4-methylbenzenesulfonyl chloride;1-methyl-4-methylsulfonylbenzene;(4-methylphenyl)sulfonyl 4-methylbenzenesulfonate;methylsulfonylmethane;methylsulfonyl methanesulfonate;[4-(trifluoromethyl)phenyl]sulfonyl 4-methylbenzenesulfonate (PubChem CID 160722002) has the molecular formula C51H66ClF3O28S12 and a molecular weight of 1604.31 g/mol. Its IUPAC name is 4-methylbenzenesulfonyl chloride;1-methyl-4-methylsulfonylbenzene;(4-methylphenyl)sulfonyl 4-methylbenzenesulfonate;methylsulfonylmethane;methylsulfonyl methanesulfonate;[4-(trifluoromethyl)phenyl]sulfonyl 4-methylbenzenesulfonate.

Molecular Properties

Compound Name4-methylbenzenesulfonyl chloride;1-methyl-4-methylsulfonylbenzene;(4-methylphenyl)sulfonyl 4-methylbenzenesulfonate;methylsulfonylmethane;methylsulfonyl methanesulfonate;[4-(trifluoromethyl)phenyl]sulfonyl 4-methylbenzenesulfonate
PubChem CID160722002
Molecular FormulaC51H66ClF3O28S12
Molecular Weight1604.31 g/mol
Exact Mass1602.00
IUPAC Name4-methylbenzenesulfonyl chloride;1-methyl-4-methylsulfonylbenzene;(4-methylphenyl)sulfonyl 4-methylbenzenesulfonate;methylsulfonylmethane;methylsulfonyl methanesulfonate;[4-(trifluoromethyl)phenyl]sulfonyl 4-methylbenzenesulfonate
SMILESCS(=O)(=O)OS(C)(=O)=O.CS(=O)(=O)OS(C)(=O)=O.CS(C)(=O)=O.CS(C)(=O)=O.Cc1ccc(S(=O)(=O)Cl)cc1.Cc1ccc(S(=O)(=O)OS(=O)(=O)c2ccc(C(F)(F)F)cc2)cc1.Cc1ccc(S(=O)(=O)OS(=O)(=O)c2ccc(C)cc2)cc1.Cc1ccc(S(C)(=O)=O)cc1
InChIInChI=1S/C14H11F3O5S2.C14H14O5S2.C8H10O2S.C7H7ClO2S.2C2H6O5S2.2C2H6O2S/c1-10-2-6-12(7-3-10)23(18,19)22-24(20,21)13-8-4-11(5-9-13)14(15,16)17;1-11-3-7-13(8-4-11)20(15,16)19-21(17,18)14-9-5-12(2)6-10-14;1-7-3-5-8(6-4-7)11(2,9)10;1-6-2-4-7(5-3-6)11(8,9)10;2*1-8(3,4)7-9(2,5)6;2*1-5(2,3)4/h2-9H,1H3;3-10H,1-2H3;3-6H,1-2H3;2-5H,1H3;2*1-2H3;2*1-2H3
InChIKeyRTFLQBJYBQSZGN-UHFFFAOYSA-N
XLogP5.99
TPSA446.60 Ų
H-Bond Donors
H-Bond Acceptors28
Rotatable Bonds14
Heavy Atoms95
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001604.31
LogP ≤ 55.99
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1028

Analyze 4-methylbenzenesulfonyl chloride;1-methyl-4-methylsulfonylbenzene;(4-methylphenyl)sulfonyl 4-methylbenzenesulfonate;methylsulfonylmethane;methylsulfonyl methanesulfonate;[4-(trifluoromethyl)phenyl]sulfonyl 4-methylbenzenesulfonate with MolForge

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Related Compounds

[(4-Methylphenyl)sulfonylmethyl-triphenyl-lambda5-phosphanyl] trifluoromethanesulfonate
CID 12971217
4,4'',4''''-(1,3,5-Benzenetriyl)tris[4'-(trifluoromethylsulfonyl)stilbene]
CID 102074377
(4-Methylphenyl)sulfonylmethyl-triphenylphosphanium;trifluoromethanesulfonate
CID 139106460
zinc;tris([(R)-methylsulfinyl]benzene);tris([(S)-methylsulfinyl]benzene);bis(trifluoromethanesulfonate)
CID 168305762
(Triphenyl-lambda4-sulfanyl) 4-(trifluoromethyl)benzenesulfonate
CID 12113201
[4-[4-[4-[4-Bis(4-methylphenyl)sulfoniophenyl]phenyl]iodoniophenyl]phenyl]-bis(4-methylphenyl)sulfanium;tris(trifluoromethanesulfonate)
CID 21964832
[4-[4-[4-(4-Diphenylsulfoniophenyl)phenyl]iodoniophenyl]phenyl]-diphenylsulfanium;trifluoromethanesulfonate
CID 21964851
[4-[[4-[4-[[4-Bis(2,4-dimethylphenyl)sulfoniophenyl]methyl]phenyl]iodoniophenyl]methyl]phenyl]-bis(2,4-dimethylphenyl)sulfanium;tris(1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate)
CID 21964878
[4-[4-[4-[4-Bis(4-methylphenyl)sulfoniophenyl]phenyl]iodoniophenyl]phenyl]-bis(4-methylphenyl)sulfanium;tris(1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate)
CID 21964889
[4-[[4-[4-[(4-Diphenylsulfoniophenyl)methyl]phenyl]iodoniophenyl]methyl]phenyl]-diphenylsulfanium;tris(1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate)
CID 21964892
[4-[[4-[4-[[4-Bis(4-methylphenyl)sulfoniophenyl]methyl]phenyl]iodoniophenyl]methyl]phenyl]-bis(4-methylphenyl)sulfanium;tris(1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate)
CID 21964894
[4-[[4-[4-[[4-Bis(4-methylphenyl)sulfoniophenyl]methyl]phenyl]iodoniophenyl]methyl]phenyl]-bis(4-methylphenyl)sulfanium;tris(trifluoromethanesulfonate)
CID 21964910

Frequently Asked Questions

What is the IUPAC name of 4-methylbenzenesulfonyl chloride;1-methyl-4-methylsulfonylbenzene;(4-methylphenyl)sulfonyl 4-methylbenzenesulfonate;methylsulfonylmethane;methylsulfonyl methanesulfonate;[4-(trifluoromethyl)phenyl]sulfonyl 4-methylbenzenesulfonate?
The IUPAC name of 4-methylbenzenesulfonyl chloride;1-methyl-4-methylsulfonylbenzene;(4-methylphenyl)sulfonyl 4-methylbenzenesulfonate;methylsulfonylmethane;methylsulfonyl methanesulfonate;[4-(trifluoromethyl)phenyl]sulfonyl 4-methylbenzenesulfonate (CID 160722002) is 4-methylbenzenesulfonyl chloride;1-methyl-4-methylsulfonylbenzene;(4-methylphenyl)sulfonyl 4-methylbenzenesulfonate;methylsulfonylmethane;methylsulfonyl methanesulfonate;[4-(trifluoromethyl)phenyl]sulfonyl 4-methylbenzenesulfonate.
What is the SMILES notation for 4-methylbenzenesulfonyl chloride;1-methyl-4-methylsulfonylbenzene;(4-methylphenyl)sulfonyl 4-methylbenzenesulfonate;methylsulfonylmethane;methylsulfonyl methanesulfonate;[4-(trifluoromethyl)phenyl]sulfonyl 4-methylbenzenesulfonate?
The canonical SMILES for 4-methylbenzenesulfonyl chloride;1-methyl-4-methylsulfonylbenzene;(4-methylphenyl)sulfonyl 4-methylbenzenesulfonate;methylsulfonylmethane;methylsulfonyl methanesulfonate;[4-(trifluoromethyl)phenyl]sulfonyl 4-methylbenzenesulfonate is CS(=O)(=O)OS(C)(=O)=O.CS(=O)(=O)OS(C)(=O)=O.CS(C)(=O)=O.CS(C)(=O)=O.Cc1ccc(S(=O)(=O)Cl)cc1.Cc1ccc(S(=O)(=O)OS(=O)(=O)c2ccc(C(F)(F)F)cc2)cc1.Cc1ccc(S(=O)(=O)OS(=O)(=O)c2ccc(C)cc2)cc1.Cc1ccc(S(C)(=O)=O)cc1.
What is the InChIKey of 4-methylbenzenesulfonyl chloride;1-methyl-4-methylsulfonylbenzene;(4-methylphenyl)sulfonyl 4-methylbenzenesulfonate;methylsulfonylmethane;methylsulfonyl methanesulfonate;[4-(trifluoromethyl)phenyl]sulfonyl 4-methylbenzenesulfonate?
The InChIKey is RTFLQBJYBQSZGN-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H11F3O5S2.C14H14O5S2.C8H10O2S.C7H7ClO2S.2C2H6O5S2.2C2H6O2S/c1-10-2-6-12(7-3-10)23(18,19)22-24(20,21)13-8-4-11(5-9-13)14(15,16)17;1-11-3-7-13(8-4-11)20(15,16)19-21(17,18)14-9-5-12(2)6-10-14;1-7-3-5-8(6-4-7)11(2,9)10;1-6-2-4-7(5-3-6)11(8,9)10;2*1-8(3,4)7-9(2,5)6;2*1-5(2,3)4/h2-9H,1H3;3-10H,1-2H3;3-6H,1-2H3;2-5H,1H3;2*1-2H3;2*1-2H3.
What are the key properties of 4-methylbenzenesulfonyl chloride;1-methyl-4-methylsulfonylbenzene;(4-methylphenyl)sulfonyl 4-methylbenzenesulfonate;methylsulfonylmethane;methylsulfonyl methanesulfonate;[4-(trifluoromethyl)phenyl]sulfonyl 4-methylbenzenesulfonate?
4-methylbenzenesulfonyl chloride;1-methyl-4-methylsulfonylbenzene;(4-methylphenyl)sulfonyl 4-methylbenzenesulfonate;methylsulfonylmethane;methylsulfonyl methanesulfonate;[4-(trifluoromethyl)phenyl]sulfonyl 4-methylbenzenesulfonate has a molecular weight of 1604.31 g/mol, XLogP of 5.99, 14 rotatable bonds, 0 hydrogen bond donors, and 28 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methylbenzenesulfonyl chloride;1-methyl-4-methylsulfonylbenzene;(4-methylphenyl)sulfonyl 4-methylbenzenesulfonate;methylsulfonylmethane;methylsulfonyl methanesulfonate;[4-(trifluoromethyl)phenyl]sulfonyl 4-methylbenzenesulfonate is sourced from PubChem (CID 160722002), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).