[2,6-dichloro-4-[(Z)-2-cyano-2-phenylethenyl]phenyl] 4-methylbenzenesulfonate

C22H15Cl2NO3S — CID 126048871

IUPAC[2,6-dichloro-4-[(Z)-2-cyano-2-phenylethenyl]phenyl] 4-methylbenzenesulfonate
SMILESCc1ccc(S(=O)(=O)Oc2c(Cl)cc(/C=C(\C#N)c3ccccc3)cc2Cl)cc1
InChIInChI=1S/C22H15Cl2NO3S/c1-15-7-9-19(10-8-15)29(26,27)28-22-20(23)12-16(13-21(22)24)11-18(14-25)17-5-3-2-4-6-17/h2-13H,1H3/b18-11+
InChIKeyMZJQIYBEKOYPRB-WOJGMQOQSA-N
MW444.34 g/mol
LogP6.13
Rot. Bonds5

About [2,6-dichloro-4-[(Z)-2-cyano-2-phenylethenyl]phenyl] 4-methylbenzenesulfonate

[2,6-dichloro-4-[(Z)-2-cyano-2-phenylethenyl]phenyl] 4-methylbenzenesulfonate (PubChem CID 126048871) has the molecular formula C22H15Cl2NO3S and a molecular weight of 444.34 g/mol. Its IUPAC name is [2,6-dichloro-4-[(Z)-2-cyano-2-phenylethenyl]phenyl] 4-methylbenzenesulfonate.

Molecular Properties

Compound Name[2,6-dichloro-4-[(Z)-2-cyano-2-phenylethenyl]phenyl] 4-methylbenzenesulfonate
PubChem CID126048871
Molecular FormulaC22H15Cl2NO3S
Molecular Weight444.34 g/mol
Exact Mass443.01
IUPAC Name[2,6-dichloro-4-[(Z)-2-cyano-2-phenylethenyl]phenyl] 4-methylbenzenesulfonate
SMILESCc1ccc(S(=O)(=O)Oc2c(Cl)cc(/C=C(\C#N)c3ccccc3)cc2Cl)cc1
InChIInChI=1S/C22H15Cl2NO3S/c1-15-7-9-19(10-8-15)29(26,27)28-22-20(23)12-16(13-21(22)24)11-18(14-25)17-5-3-2-4-6-17/h2-13H,1H3/b18-11+
InChIKeyMZJQIYBEKOYPRB-WOJGMQOQSA-N
XLogP6.13
TPSA67.16 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500444.34
LogP ≤ 56.13
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze [2,6-dichloro-4-[(Z)-2-cyano-2-phenylethenyl]phenyl] 4-methylbenzenesulfonate with MolForge

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Launch Full Analysis

Related Compounds

[4-[(Z)-2-cyano-2-phenylethenyl]-2-ethoxyphenyl] 4-methylbenzenesulfonate
CID 126078511
[4-[(E)-2-(1,3-benzoxazol-2-yl)-2-cyanoethenyl]-2-chloro-6-methoxyphenyl] 4-methylbenzenesulfonate
CID 126082416
[4-[(E)-2-(1H-benzimidazol-2-yl)-2-cyanoethenyl]-2,6-dichlorophenyl] 4-chlorobenzenesulfonate
CID 126071085
(Z)-3-[3,5-dichloro-4-(2-methylpropoxy)phenyl]-2-phenylprop-2-enenitrile
CID 126051646
4-[[2,6-dichloro-4-[(E)-2-cyano-2-(4-methylphenyl)ethenyl]phenoxy]methyl]benzoic acid
CID 21374957
[2-bromo-4-[2-cyano-2-(4-nitrophenyl)ethenyl]-6-methoxyphenyl] 4-methylbenzenesulfonate
CID 3695029
[2,6-dichloro-4-[(E)-2-cyano-3-(2-methylanilino)-3-oxoprop-1-enyl]phenyl] 4-chlorobenzenesulfonate
CID 126079026
(E)-3-[3,5-dichloro-4-(naphthalen-1-ylmethoxy)phenyl]-2-(4-methylphenyl)prop-2-enenitrile
CID 21374958
(E)-3-(3-chloro-5-ethoxy-4-phenylmethoxyphenyl)-2-(4-methylphenyl)prop-2-enenitrile
CID 21375172
(Z)-3-(3,5-dichloro-4-prop-2-ynoxyphenyl)-2-phenylprop-2-enenitrile
CID 126051284
[2-bromo-4-[(Z)-2-cyano-2-phenylethenyl]phenyl] benzenesulfonate
CID 126079135
(E)-3-(3-chloro-4,5-diethoxyphenyl)-2-(4-methylphenyl)prop-2-enenitrile
CID 954977

Frequently Asked Questions

What is the IUPAC name of [2,6-dichloro-4-[(Z)-2-cyano-2-phenylethenyl]phenyl] 4-methylbenzenesulfonate?
The IUPAC name of [2,6-dichloro-4-[(Z)-2-cyano-2-phenylethenyl]phenyl] 4-methylbenzenesulfonate (CID 126048871) is [2,6-dichloro-4-[(Z)-2-cyano-2-phenylethenyl]phenyl] 4-methylbenzenesulfonate.
What is the SMILES notation for [2,6-dichloro-4-[(Z)-2-cyano-2-phenylethenyl]phenyl] 4-methylbenzenesulfonate?
The canonical SMILES for [2,6-dichloro-4-[(Z)-2-cyano-2-phenylethenyl]phenyl] 4-methylbenzenesulfonate is Cc1ccc(S(=O)(=O)Oc2c(Cl)cc(/C=C(\C#N)c3ccccc3)cc2Cl)cc1.
What is the InChIKey of [2,6-dichloro-4-[(Z)-2-cyano-2-phenylethenyl]phenyl] 4-methylbenzenesulfonate?
The InChIKey is MZJQIYBEKOYPRB-WOJGMQOQSA-N. The full InChI is InChI=1S/C22H15Cl2NO3S/c1-15-7-9-19(10-8-15)29(26,27)28-22-20(23)12-16(13-21(22)24)11-18(14-25)17-5-3-2-4-6-17/h2-13H,1H3/b18-11+.
What are the key properties of [2,6-dichloro-4-[(Z)-2-cyano-2-phenylethenyl]phenyl] 4-methylbenzenesulfonate?
[2,6-dichloro-4-[(Z)-2-cyano-2-phenylethenyl]phenyl] 4-methylbenzenesulfonate has a molecular weight of 444.34 g/mol, XLogP of 6.13, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [2,6-dichloro-4-[(Z)-2-cyano-2-phenylethenyl]phenyl] 4-methylbenzenesulfonate is sourced from PubChem (CID 126048871), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).