2-[(E)-2-(benzenesulfonyl)-2-chloroethenyl]-1,3,5-trimethoxybenzene

C17H17ClO5S — CID 42604348

IUPAC2-[(E)-2-(benzenesulfonyl)-2-chloroethenyl]-1,3,5-trimethoxybenzene
SMILESCOc1cc(OC)c(/C=C(/Cl)S(=O)(=O)c2ccccc2)c(OC)c1
InChIInChI=1S/C17H17ClO5S/c1-21-12-9-15(22-2)14(16(10-12)23-3)11-17(18)24(19,20)13-7-5-4-6-8-13/h4-11H,1-3H3/b17-11-
InChIKeyLMYWHIXWGFUGRK-BOPFTXTBSA-N
MW368.84 g/mol
LogP3.72
Rot. Bonds6

About 2-[(E)-2-(benzenesulfonyl)-2-chloroethenyl]-1,3,5-trimethoxybenzene

2-[(E)-2-(benzenesulfonyl)-2-chloroethenyl]-1,3,5-trimethoxybenzene (PubChem CID 42604348) has the molecular formula C17H17ClO5S and a molecular weight of 368.84 g/mol. Its IUPAC name is 2-[(E)-2-(benzenesulfonyl)-2-chloroethenyl]-1,3,5-trimethoxybenzene.

Molecular Properties

Compound Name2-[(E)-2-(benzenesulfonyl)-2-chloroethenyl]-1,3,5-trimethoxybenzene
PubChem CID42604348
Molecular FormulaC17H17ClO5S
Molecular Weight368.84 g/mol
Exact Mass368.05
IUPAC Name2-[(E)-2-(benzenesulfonyl)-2-chloroethenyl]-1,3,5-trimethoxybenzene
SMILESCOc1cc(OC)c(/C=C(/Cl)S(=O)(=O)c2ccccc2)c(OC)c1
InChIInChI=1S/C17H17ClO5S/c1-21-12-9-15(22-2)14(16(10-12)23-3)11-17(18)24(19,20)13-7-5-4-6-8-13/h4-11H,1-3H3/b17-11-
InChIKeyLMYWHIXWGFUGRK-BOPFTXTBSA-N
XLogP3.72
TPSA61.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.84
LogP ≤ 53.72
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

1-[(E)-2-(benzenesulfonyl)-2-chloroethenyl]-2-chlorobenzene
CID 42604498
1,3,5-trimethoxy-2-(2-phenylethenyl)benzene
CID 3809571
(E)-1-(2-hydroxyphenyl)-3-(2,4,6-trimethoxyphenyl)prop-2-en-1-one
CID 6080180
2,2-bis(hydroxymethyl)-4-(2,4,6-trimethoxyphenyl)but-3-ene-1,3-diol
CID 134248635
N-[(2,4,6-trimethoxyphenyl)methylideneamino]aniline
CID 169381531
N-[(E)-(2,4-dimethoxyphenyl)methylideneamino]benzenesulfonamide
CID 6908544
(Z)-2-(benzenesulfonyl)-3-(3-methoxyphenyl)prop-2-enenitrile
CID 733325
4-[(Z)-2-(benzenesulfonyl)-2-chloroethenyl]-N,N-diethylaniline
CID 134920855
1-[benzenesulfonyl(diazo)methyl]-4-methoxybenzene
CID 18504486
3,5-dimethoxy-2-[(phenylhydrazinylidene)methyl]phenol
CID 4137951
(Z)-1-(4-chlorophenyl)-2-[(2-chlorophenyl)methylsulfanyl]-3-(2,4,6-trimethoxyphenyl)prop-2-en-1-one
CID 52940798
(E)-2-[(4-chlorophenyl)methylsulfonyl]-3-(2,4,6-trimethoxyphenyl)prop-2-enenitrile
CID 68949487

Frequently Asked Questions

What is the IUPAC name of 2-[(E)-2-(benzenesulfonyl)-2-chloroethenyl]-1,3,5-trimethoxybenzene?
The IUPAC name of 2-[(E)-2-(benzenesulfonyl)-2-chloroethenyl]-1,3,5-trimethoxybenzene (CID 42604348) is 2-[(E)-2-(benzenesulfonyl)-2-chloroethenyl]-1,3,5-trimethoxybenzene.
What is the SMILES notation for 2-[(E)-2-(benzenesulfonyl)-2-chloroethenyl]-1,3,5-trimethoxybenzene?
The canonical SMILES for 2-[(E)-2-(benzenesulfonyl)-2-chloroethenyl]-1,3,5-trimethoxybenzene is COc1cc(OC)c(/C=C(/Cl)S(=O)(=O)c2ccccc2)c(OC)c1.
What is the InChIKey of 2-[(E)-2-(benzenesulfonyl)-2-chloroethenyl]-1,3,5-trimethoxybenzene?
The InChIKey is LMYWHIXWGFUGRK-BOPFTXTBSA-N. The full InChI is InChI=1S/C17H17ClO5S/c1-21-12-9-15(22-2)14(16(10-12)23-3)11-17(18)24(19,20)13-7-5-4-6-8-13/h4-11H,1-3H3/b17-11-.
What are the key properties of 2-[(E)-2-(benzenesulfonyl)-2-chloroethenyl]-1,3,5-trimethoxybenzene?
2-[(E)-2-(benzenesulfonyl)-2-chloroethenyl]-1,3,5-trimethoxybenzene has a molecular weight of 368.84 g/mol, XLogP of 3.72, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(E)-2-(benzenesulfonyl)-2-chloroethenyl]-1,3,5-trimethoxybenzene is sourced from PubChem (CID 42604348), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).