(4-oxo-1,5,6,7-tetrahydroindol-6-yl)methyl 4-methylbenzenesulfonate

C16H17NO4S — CID 101201279

IUPAC(4-oxo-1,5,6,7-tetrahydroindol-6-yl)methyl 4-methylbenzenesulfonate
SMILESCc1ccc(S(=O)(=O)OCC2CC(=O)c3cc[nH]c3C2)cc1
InChIInChI=1S/C16H17NO4S/c1-11-2-4-13(5-3-11)22(19,20)21-10-12-8-15-14(6-7-17-15)16(18)9-12/h2-7,12,17H,8-10H2,1H3
InChIKeyHCBXRUOPKMNQAX-UHFFFAOYSA-N
MW319.38 g/mol
LogP2.47
Rot. Bonds4

About (4-oxo-1,5,6,7-tetrahydroindol-6-yl)methyl 4-methylbenzenesulfonate

(4-oxo-1,5,6,7-tetrahydroindol-6-yl)methyl 4-methylbenzenesulfonate (PubChem CID 101201279) has the molecular formula C16H17NO4S and a molecular weight of 319.38 g/mol. Its IUPAC name is (4-oxo-1,5,6,7-tetrahydroindol-6-yl)methyl 4-methylbenzenesulfonate.

Molecular Properties

Compound Name(4-oxo-1,5,6,7-tetrahydroindol-6-yl)methyl 4-methylbenzenesulfonate
PubChem CID101201279
Molecular FormulaC16H17NO4S
Molecular Weight319.38 g/mol
Exact Mass319.09
IUPAC Name(4-oxo-1,5,6,7-tetrahydroindol-6-yl)methyl 4-methylbenzenesulfonate
SMILESCc1ccc(S(=O)(=O)OCC2CC(=O)c3cc[nH]c3C2)cc1
InChIInChI=1S/C16H17NO4S/c1-11-2-4-13(5-3-11)22(19,20)21-10-12-8-15-14(6-7-17-15)16(18)9-12/h2-7,12,17H,8-10H2,1H3
InChIKeyHCBXRUOPKMNQAX-UHFFFAOYSA-N
XLogP2.47
TPSA76.23 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.38
LogP ≤ 52.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(4-oxo-2-phenyl-6,7-dihydro-5H-1-benzofuran-6-yl)methyl 4-methylbenzenesulfonate
CID 25131482
(3,4-dimethylcyclopentyl)methyl 4-methylbenzenesulfonate
CID 135389568
(3-ethylcyclobutyl)methyl 4-methylbenzenesulfonate
CID 90163419
(4-aminocyclohexyl)methyl 4-methylbenzenesulfonate
CID 87577879
6-oxabicyclo[3.1.0]hexan-3-ylmethyl 4-methylbenzenesulfonate
CID 129316710
(2,2-dimethyl-1,3-dioxan-5-yl)methyl 4-methylbenzenesulfonate
CID 14893699
[(2R)-azetidin-2-yl]methyl 4-methylbenzenesulfonate
CID 174643912
[4-(methoxymethoxy)cyclohexyl]methyl 4-methylbenzenesulfonate
CID 87549085
[(1S,3S)-3-(trifluoromethyl)cyclopentyl]methyl 4-methylbenzenesulfonate
CID 134842633
diethyl 3-[(4-methylphenyl)sulfonyloxymethyl]cyclobutane-1,1-dicarboxylate
CID 139713306
[(3R)-3-methyloxiran-2-yl]methyl 4-methylbenzenesulfonate
CID 174440398
adamantane;ethyl 4-methylbenzenesulfonate
CID 175411135

Frequently Asked Questions

What is the IUPAC name of (4-oxo-1,5,6,7-tetrahydroindol-6-yl)methyl 4-methylbenzenesulfonate?
The IUPAC name of (4-oxo-1,5,6,7-tetrahydroindol-6-yl)methyl 4-methylbenzenesulfonate (CID 101201279) is (4-oxo-1,5,6,7-tetrahydroindol-6-yl)methyl 4-methylbenzenesulfonate.
What is the SMILES notation for (4-oxo-1,5,6,7-tetrahydroindol-6-yl)methyl 4-methylbenzenesulfonate?
The canonical SMILES for (4-oxo-1,5,6,7-tetrahydroindol-6-yl)methyl 4-methylbenzenesulfonate is Cc1ccc(S(=O)(=O)OCC2CC(=O)c3cc[nH]c3C2)cc1.
What is the InChIKey of (4-oxo-1,5,6,7-tetrahydroindol-6-yl)methyl 4-methylbenzenesulfonate?
The InChIKey is HCBXRUOPKMNQAX-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17NO4S/c1-11-2-4-13(5-3-11)22(19,20)21-10-12-8-15-14(6-7-17-15)16(18)9-12/h2-7,12,17H,8-10H2,1H3.
What are the key properties of (4-oxo-1,5,6,7-tetrahydroindol-6-yl)methyl 4-methylbenzenesulfonate?
(4-oxo-1,5,6,7-tetrahydroindol-6-yl)methyl 4-methylbenzenesulfonate has a molecular weight of 319.38 g/mol, XLogP of 2.47, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4-oxo-1,5,6,7-tetrahydroindol-6-yl)methyl 4-methylbenzenesulfonate is sourced from PubChem (CID 101201279), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).