2-(3-oxo-1,2-dihydroinden-5-yl)ethyl 4-methylbenzenesulfonate

C18H18O4S — CID 59318303

IUPAC2-(3-oxo-1,2-dihydroinden-5-yl)ethyl 4-methylbenzenesulfonate
SMILESCc1ccc(S(=O)(=O)OCCc2ccc3c(c2)C(=O)CC3)cc1
InChIInChI=1S/C18H18O4S/c1-13-2-7-16(8-3-13)23(20,21)22-11-10-14-4-5-15-6-9-18(19)17(15)12-14/h2-5,7-8,12H,6,9-11H2,1H3
InChIKeyCGMCLVZDHQWRCF-UHFFFAOYSA-N
MW330.41 g/mol
LogP3.07
Rot. Bonds5

About 2-(3-oxo-1,2-dihydroinden-5-yl)ethyl 4-methylbenzenesulfonate

2-(3-oxo-1,2-dihydroinden-5-yl)ethyl 4-methylbenzenesulfonate (PubChem CID 59318303) has the molecular formula C18H18O4S and a molecular weight of 330.41 g/mol. Its IUPAC name is 2-(3-oxo-1,2-dihydroinden-5-yl)ethyl 4-methylbenzenesulfonate.

Molecular Properties

Compound Name2-(3-oxo-1,2-dihydroinden-5-yl)ethyl 4-methylbenzenesulfonate
PubChem CID59318303
Molecular FormulaC18H18O4S
Molecular Weight330.41 g/mol
Exact Mass330.09
IUPAC Name2-(3-oxo-1,2-dihydroinden-5-yl)ethyl 4-methylbenzenesulfonate
SMILESCc1ccc(S(=O)(=O)OCCc2ccc3c(c2)C(=O)CC3)cc1
InChIInChI=1S/C18H18O4S/c1-13-2-7-16(8-3-13)23(20,21)22-11-10-14-4-5-15-6-9-18(19)17(15)12-14/h2-5,7-8,12H,6,9-11H2,1H3
InChIKeyCGMCLVZDHQWRCF-UHFFFAOYSA-N
XLogP3.07
TPSA60.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.41
LogP ≤ 53.07
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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Related Compounds

2-(4-methylphenyl)(113C)ethyl 4-methylbenzenesulfonate
CID 102306165
2-(4-hydroxyphenyl)ethyl 4-methylbenzenesulfonate
CID 11460554
(3-oxo-1,2-dihydroinden-5-yl)methyl methanesulfonate
CID 87732132
2-(3-chloro-4-pyrrol-1-ylphenyl)ethyl 4-methylbenzenesulfonate
CID 159858263
2-[4-[4-(2-methylpropyl)phenyl]phenyl]ethyl 4-methylbenzenesulfonate
CID 155606420
ethene;2-(4-methylphenyl)sulfonyloxyethyl 4-methylbenzenesulfonate
CID 173100984
2-(3-sulfanyl-1H-indol-6-yl)ethyl 4-methylbenzenesulfonate
CID 89112132
7-[2-(2,6-dioxopiperidin-3-yl)-3-oxo-1H-isoindol-5-yl]heptyl 4-methylbenzenesulfonate
CID 169092376
2-[2-[2-(4-bromophenyl)ethoxy]ethoxy]ethyl 4-methylbenzenesulfonate
CID 118226132
2-(2-phenylethoxy)ethyl 4-methylbenzenesulfonate
CID 86626720
2-[3,5-bis[2-(4-methylphenyl)sulfonyloxyethoxy]phenoxy]ethyl 4-methylbenzenesulfonate
CID 10723571
3-(3-methyl-2H-indazol-5-yl)propyl 4-methylbenzenesulfonate
CID 58812085

Frequently Asked Questions

What is the IUPAC name of 2-(3-oxo-1,2-dihydroinden-5-yl)ethyl 4-methylbenzenesulfonate?
The IUPAC name of 2-(3-oxo-1,2-dihydroinden-5-yl)ethyl 4-methylbenzenesulfonate (CID 59318303) is 2-(3-oxo-1,2-dihydroinden-5-yl)ethyl 4-methylbenzenesulfonate.
What is the SMILES notation for 2-(3-oxo-1,2-dihydroinden-5-yl)ethyl 4-methylbenzenesulfonate?
The canonical SMILES for 2-(3-oxo-1,2-dihydroinden-5-yl)ethyl 4-methylbenzenesulfonate is Cc1ccc(S(=O)(=O)OCCc2ccc3c(c2)C(=O)CC3)cc1.
What is the InChIKey of 2-(3-oxo-1,2-dihydroinden-5-yl)ethyl 4-methylbenzenesulfonate?
The InChIKey is CGMCLVZDHQWRCF-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18O4S/c1-13-2-7-16(8-3-13)23(20,21)22-11-10-14-4-5-15-6-9-18(19)17(15)12-14/h2-5,7-8,12H,6,9-11H2,1H3.
What are the key properties of 2-(3-oxo-1,2-dihydroinden-5-yl)ethyl 4-methylbenzenesulfonate?
2-(3-oxo-1,2-dihydroinden-5-yl)ethyl 4-methylbenzenesulfonate has a molecular weight of 330.41 g/mol, XLogP of 3.07, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-oxo-1,2-dihydroinden-5-yl)ethyl 4-methylbenzenesulfonate is sourced from PubChem (CID 59318303), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).