2-(3-chloro-4-pyrrol-1-ylphenyl)ethyl 4-methylbenzenesulfonate

C19H18ClNO3S — CID 159858263

IUPAC2-(3-chloro-4-pyrrol-1-ylphenyl)ethyl 4-methylbenzenesulfonate
SMILESCc1ccc(S(=O)(=O)OCCc2ccc(-n3cccc3)c(Cl)c2)cc1
InChIInChI=1S/C19H18ClNO3S/c1-15-4-7-17(8-5-15)25(22,23)24-13-10-16-6-9-19(18(20)14-16)21-11-2-3-12-21/h2-9,11-12,14H,10,13H2,1H3
InChIKeyNQURGBPCVAILMK-UHFFFAOYSA-N
MW375.88 g/mol
LogP4.39
Rot. Bonds6

About 2-(3-chloro-4-pyrrol-1-ylphenyl)ethyl 4-methylbenzenesulfonate

2-(3-chloro-4-pyrrol-1-ylphenyl)ethyl 4-methylbenzenesulfonate (PubChem CID 159858263) has the molecular formula C19H18ClNO3S and a molecular weight of 375.88 g/mol. Its IUPAC name is 2-(3-chloro-4-pyrrol-1-ylphenyl)ethyl 4-methylbenzenesulfonate.

Molecular Properties

Compound Name2-(3-chloro-4-pyrrol-1-ylphenyl)ethyl 4-methylbenzenesulfonate
PubChem CID159858263
Molecular FormulaC19H18ClNO3S
Molecular Weight375.88 g/mol
Exact Mass375.07
IUPAC Name2-(3-chloro-4-pyrrol-1-ylphenyl)ethyl 4-methylbenzenesulfonate
SMILESCc1ccc(S(=O)(=O)OCCc2ccc(-n3cccc3)c(Cl)c2)cc1
InChIInChI=1S/C19H18ClNO3S/c1-15-4-7-17(8-5-15)25(22,23)24-13-10-16-6-9-19(18(20)14-16)21-11-2-3-12-21/h2-9,11-12,14H,10,13H2,1H3
InChIKeyNQURGBPCVAILMK-UHFFFAOYSA-N
XLogP4.39
TPSA48.30 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500375.88
LogP ≤ 54.39
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-(3-chloro-4-pyrrol-1-ylphenyl)ethyl 4-methylbenzenesulfonate?
The IUPAC name of 2-(3-chloro-4-pyrrol-1-ylphenyl)ethyl 4-methylbenzenesulfonate (CID 159858263) is 2-(3-chloro-4-pyrrol-1-ylphenyl)ethyl 4-methylbenzenesulfonate.
What is the SMILES notation for 2-(3-chloro-4-pyrrol-1-ylphenyl)ethyl 4-methylbenzenesulfonate?
The canonical SMILES for 2-(3-chloro-4-pyrrol-1-ylphenyl)ethyl 4-methylbenzenesulfonate is Cc1ccc(S(=O)(=O)OCCc2ccc(-n3cccc3)c(Cl)c2)cc1.
What is the InChIKey of 2-(3-chloro-4-pyrrol-1-ylphenyl)ethyl 4-methylbenzenesulfonate?
The InChIKey is NQURGBPCVAILMK-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H18ClNO3S/c1-15-4-7-17(8-5-15)25(22,23)24-13-10-16-6-9-19(18(20)14-16)21-11-2-3-12-21/h2-9,11-12,14H,10,13H2,1H3.
What are the key properties of 2-(3-chloro-4-pyrrol-1-ylphenyl)ethyl 4-methylbenzenesulfonate?
2-(3-chloro-4-pyrrol-1-ylphenyl)ethyl 4-methylbenzenesulfonate has a molecular weight of 375.88 g/mol, XLogP of 4.39, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-chloro-4-pyrrol-1-ylphenyl)ethyl 4-methylbenzenesulfonate is sourced from PubChem (CID 159858263), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).