3-[(3-chloro-4-methoxyphenyl)sulfonylmethyl]-2-methoxy-4-[(Z)-2-(3,4,5-trimethoxyphenyl)ethenyl]phenol

C26H27ClO8S — CID 159347898

IUPAC3-[(3-chloro-4-methoxyphenyl)sulfonylmethyl]-2-methoxy-4-[(Z)-2-(3,4,5-trimethoxyphenyl)ethenyl]phenol
SMILESCOc1ccc(S(=O)(=O)Cc2c(/C=C\c3cc(OC)c(OC)c(OC)c3)ccc(O)c2OC)cc1Cl
InChIInChI=1S/C26H27ClO8S/c1-31-22-11-9-18(14-20(22)27)36(29,30)15-19-17(8-10-21(28)25(19)34-4)7-6-16-12-23(32-2)26(35-5)24(13-16)33-3/h6-14,28H,15H2,1-5H3/b7-6-
InChIKeyQPPHNYKTCYXJSR-SREVYHEPSA-N
MW535.01 g/mol
LogP5.23
Rot. Bonds10

About 3-[(3-chloro-4-methoxyphenyl)sulfonylmethyl]-2-methoxy-4-[(Z)-2-(3,4,5-trimethoxyphenyl)ethenyl]phenol

3-[(3-chloro-4-methoxyphenyl)sulfonylmethyl]-2-methoxy-4-[(Z)-2-(3,4,5-trimethoxyphenyl)ethenyl]phenol (PubChem CID 159347898) has the molecular formula C26H27ClO8S and a molecular weight of 535.01 g/mol. Its IUPAC name is 3-[(3-chloro-4-methoxyphenyl)sulfonylmethyl]-2-methoxy-4-[(Z)-2-(3,4,5-trimethoxyphenyl)ethenyl]phenol.

Molecular Properties

Compound Name3-[(3-chloro-4-methoxyphenyl)sulfonylmethyl]-2-methoxy-4-[(Z)-2-(3,4,5-trimethoxyphenyl)ethenyl]phenol
PubChem CID159347898
Molecular FormulaC26H27ClO8S
Molecular Weight535.01 g/mol
Exact Mass534.11
IUPAC Name3-[(3-chloro-4-methoxyphenyl)sulfonylmethyl]-2-methoxy-4-[(Z)-2-(3,4,5-trimethoxyphenyl)ethenyl]phenol
SMILESCOc1ccc(S(=O)(=O)Cc2c(/C=C\c3cc(OC)c(OC)c(OC)c3)ccc(O)c2OC)cc1Cl
InChIInChI=1S/C26H27ClO8S/c1-31-22-11-9-18(14-20(22)27)36(29,30)15-19-17(8-10-21(28)25(19)34-4)7-6-16-12-23(32-2)26(35-5)24(13-16)33-3/h6-14,28H,15H2,1-5H3/b7-6-
InChIKeyQPPHNYKTCYXJSR-SREVYHEPSA-N
XLogP5.23
TPSA100.52 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500535.01
LogP ≤ 55.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

4-[(3-chloro-4-methoxyphenyl)sulfonylmethyl]-2-methoxy-5-[(Z)-2-(3,4,5-trimethoxyphenyl)ethenyl]phenol
CID 157346582
2-[(3-chlorophenyl)sulfonylmethyl]-6-methoxy-3-[(Z)-2-(3,4,5-trimethoxyphenyl)ethenyl]phenol
CID 162018872
6-methoxy-3-[(Z)-2-(3,4,5-trimethoxyphenyl)ethenyl]-2-[(3,4,5-trimethoxyphenyl)sulfonylmethyl]phenol
CID 159050688
1,2-dimethoxy-3-[(4-nitrophenyl)sulfonylmethyl]-4-[(Z)-2-(3,4,5-trimethoxyphenyl)ethenyl]benzene
CID 158056126
4-[(4-chlorophenyl)sulfonylmethyl]-2-methoxy-5-[(Z)-2-(3,4,5-trimethoxyphenyl)ethenyl]phenol
CID 159528223
2-methoxy-5-[(Z)-2-(3,4,5-trimethoxyphenyl)ethenyl]-4-[(3,4,5-trimethoxyphenyl)sulfonylmethyl]phenol
CID 159313001
5-[(Z)-2-[2-[(4-chlorophenyl)sulfonylmethyl]phenyl]ethenyl]-1,2,3-trimethoxybenzene
CID 158675985
5-[(Z)-2-[2-[(3-fluoro-4-methoxyphenyl)sulfonylmethyl]phenyl]ethenyl]-1,2,3-trimethoxybenzene
CID 162078160
3-[(3-tert-butylphenyl)sulfonylmethyl]-2-fluoro-1-methoxy-4-[(Z)-2-(3,4,5-trimethoxyphenyl)ethenyl]benzene;2-fluoro-3-[(3-fluoro-4-methoxyphenyl)sulfonylmethyl]-1-methoxy-4-[(Z)-2-(3,4,5-trimethoxyphenyl)ethenyl]benzene;2-fluoro-1-methoxy-3-[(4-methoxy-3-nitrophenyl)sulfonylmethyl]-4-[(Z)-2-(3,4,5-trimethoxyphenyl)ethenyl]benzene;5-[[2-fluoro-3-methoxy-6-[(Z)-2-(3,4,5-trimethoxyphenyl)ethenyl]phenyl]methylsulfonyl]-2-methoxyphenol;2-fluoro-1-methoxy-4-[(Z)-2-(3,4,5-trimethoxyphenyl)ethenyl]-3-[(3,4,5-trimethoxyphenyl)sulfonylmethyl]benzene
CID 158115262
N-[2,3-dimethoxy-6-[(Z)-2-(3,4,5-trimethoxyphenyl)ethenyl]phenyl]-4-hydroxybenzenesulfonamide
CID 121315122
4-[[2-[(Z)-2-(3,4,5-trimethoxyphenyl)ethenyl]phenyl]methylsulfonyl]aniline
CID 162078157
(E)-1-[2,3-dimethoxy-6-[(Z)-2-(3,4,5-trimethoxyphenyl)ethenyl]phenyl]pent-3-en-2-one
CID 161061474

Frequently Asked Questions

What is the IUPAC name of 3-[(3-chloro-4-methoxyphenyl)sulfonylmethyl]-2-methoxy-4-[(Z)-2-(3,4,5-trimethoxyphenyl)ethenyl]phenol?
The IUPAC name of 3-[(3-chloro-4-methoxyphenyl)sulfonylmethyl]-2-methoxy-4-[(Z)-2-(3,4,5-trimethoxyphenyl)ethenyl]phenol (CID 159347898) is 3-[(3-chloro-4-methoxyphenyl)sulfonylmethyl]-2-methoxy-4-[(Z)-2-(3,4,5-trimethoxyphenyl)ethenyl]phenol.
What is the SMILES notation for 3-[(3-chloro-4-methoxyphenyl)sulfonylmethyl]-2-methoxy-4-[(Z)-2-(3,4,5-trimethoxyphenyl)ethenyl]phenol?
The canonical SMILES for 3-[(3-chloro-4-methoxyphenyl)sulfonylmethyl]-2-methoxy-4-[(Z)-2-(3,4,5-trimethoxyphenyl)ethenyl]phenol is COc1ccc(S(=O)(=O)Cc2c(/C=C\c3cc(OC)c(OC)c(OC)c3)ccc(O)c2OC)cc1Cl.
What is the InChIKey of 3-[(3-chloro-4-methoxyphenyl)sulfonylmethyl]-2-methoxy-4-[(Z)-2-(3,4,5-trimethoxyphenyl)ethenyl]phenol?
The InChIKey is QPPHNYKTCYXJSR-SREVYHEPSA-N. The full InChI is InChI=1S/C26H27ClO8S/c1-31-22-11-9-18(14-20(22)27)36(29,30)15-19-17(8-10-21(28)25(19)34-4)7-6-16-12-23(32-2)26(35-5)24(13-16)33-3/h6-14,28H,15H2,1-5H3/b7-6-.
What are the key properties of 3-[(3-chloro-4-methoxyphenyl)sulfonylmethyl]-2-methoxy-4-[(Z)-2-(3,4,5-trimethoxyphenyl)ethenyl]phenol?
3-[(3-chloro-4-methoxyphenyl)sulfonylmethyl]-2-methoxy-4-[(Z)-2-(3,4,5-trimethoxyphenyl)ethenyl]phenol has a molecular weight of 535.01 g/mol, XLogP of 5.23, 10 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(3-chloro-4-methoxyphenyl)sulfonylmethyl]-2-methoxy-4-[(Z)-2-(3,4,5-trimethoxyphenyl)ethenyl]phenol is sourced from PubChem (CID 159347898), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).