[3-chloro-4-(2-phenylethynyl)phenyl] 4-methylbenzenesulfonate

C21H15ClO3S — CID 87311664

IUPAC[3-chloro-4-(2-phenylethynyl)phenyl] 4-methylbenzenesulfonate
SMILESCc1ccc(S(=O)(=O)Oc2ccc(C#Cc3ccccc3)c(Cl)c2)cc1
InChIInChI=1S/C21H15ClO3S/c1-16-7-13-20(14-8-16)26(23,24)25-19-12-11-18(21(22)15-19)10-9-17-5-3-2-4-6-17/h2-8,11-15H,1H3
InChIKeyYPMGEMLVRFCMHC-UHFFFAOYSA-N
MW382.87 g/mol
LogP4.82
Rot. Bonds3

About [3-chloro-4-(2-phenylethynyl)phenyl] 4-methylbenzenesulfonate

[3-chloro-4-(2-phenylethynyl)phenyl] 4-methylbenzenesulfonate (PubChem CID 87311664) has the molecular formula C21H15ClO3S and a molecular weight of 382.87 g/mol. Its IUPAC name is [3-chloro-4-(2-phenylethynyl)phenyl] 4-methylbenzenesulfonate.

Molecular Properties

Compound Name[3-chloro-4-(2-phenylethynyl)phenyl] 4-methylbenzenesulfonate
PubChem CID87311664
Molecular FormulaC21H15ClO3S
Molecular Weight382.87 g/mol
Exact Mass382.04
IUPAC Name[3-chloro-4-(2-phenylethynyl)phenyl] 4-methylbenzenesulfonate
SMILESCc1ccc(S(=O)(=O)Oc2ccc(C#Cc3ccccc3)c(Cl)c2)cc1
InChIInChI=1S/C21H15ClO3S/c1-16-7-13-20(14-8-16)26(23,24)25-19-12-11-18(21(22)15-19)10-9-17-5-3-2-4-6-17/h2-8,11-15H,1H3
InChIKeyYPMGEMLVRFCMHC-UHFFFAOYSA-N
XLogP4.82
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.87
LogP ≤ 54.82
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(4-chloro-3-methylphenyl) benzenesulfonate
CID 26948597
(3-fluoro-4-phenylphenyl) 4-methylbenzenesulfonate
CID 3728544
sodium 6-(4-methylphenyl)sulfonyloxynaphthalene-2-sulfonate
CID 23712166
[4-(triphenyl-λ4-sulfanyl)oxysulfonylphenyl] 4-methylbenzenesulfonate
CID 15475942
1,5-bis(4-methylphenoxy)-2,4-bis(2-phenylethynyl)benzene
CID 71734446
(4-methylsulfonylphenyl) 4-methylbenzenesulfonate
CID 20811037
sodium;hydride;4-(4-methylphenyl)sulfonyloxybenzenesulfonic acid
CID 173121186
6-(4-methylphenyl)sulfonyloxynaphthalene-2-sulfonic acid
CID 22352895
5,6,7,8-tetrahydronaphthalen-2-yl 4-methylbenzenesulfonate
CID 10494583
diphenyliodanium;4-(4-methylphenyl)sulfonyloxybenzenesulfonate
CID 18432134
(3-ethylphenyl) 4-methylbenzenesulfonate
CID 18424481
[4-[1-[bis(benzenesulfonyl)amino]ethyl]phenyl] 4-methylbenzenesulfonate
CID 102414473

Frequently Asked Questions

What is the IUPAC name of [3-chloro-4-(2-phenylethynyl)phenyl] 4-methylbenzenesulfonate?
The IUPAC name of [3-chloro-4-(2-phenylethynyl)phenyl] 4-methylbenzenesulfonate (CID 87311664) is [3-chloro-4-(2-phenylethynyl)phenyl] 4-methylbenzenesulfonate.
What is the SMILES notation for [3-chloro-4-(2-phenylethynyl)phenyl] 4-methylbenzenesulfonate?
The canonical SMILES for [3-chloro-4-(2-phenylethynyl)phenyl] 4-methylbenzenesulfonate is Cc1ccc(S(=O)(=O)Oc2ccc(C#Cc3ccccc3)c(Cl)c2)cc1.
What is the InChIKey of [3-chloro-4-(2-phenylethynyl)phenyl] 4-methylbenzenesulfonate?
The InChIKey is YPMGEMLVRFCMHC-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H15ClO3S/c1-16-7-13-20(14-8-16)26(23,24)25-19-12-11-18(21(22)15-19)10-9-17-5-3-2-4-6-17/h2-8,11-15H,1H3.
What are the key properties of [3-chloro-4-(2-phenylethynyl)phenyl] 4-methylbenzenesulfonate?
[3-chloro-4-(2-phenylethynyl)phenyl] 4-methylbenzenesulfonate has a molecular weight of 382.87 g/mol, XLogP of 4.82, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [3-chloro-4-(2-phenylethynyl)phenyl] 4-methylbenzenesulfonate is sourced from PubChem (CID 87311664), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).