2,3-dihydro-1H-inden-5-yl 4,5-dimethoxy-2-methylbenzenesulfonate

C18H20O5S — CID 46595798

IUPAC2,3-dihydro-1H-inden-5-yl 4,5-dimethoxy-2-methylbenzenesulfonate
SMILESCOc1cc(C)c(S(=O)(=O)Oc2ccc3c(c2)CCC3)cc1OC
InChIInChI=1S/C18H20O5S/c1-12-9-16(21-2)17(22-3)11-18(12)24(19,20)23-15-8-7-13-5-4-6-14(13)10-15/h7-11H,4-6H2,1-3H3
InChIKeyLSJDHKKRVKMESU-UHFFFAOYSA-N
MW348.42 g/mol
LogP3.27
Rot. Bonds5

About 2,3-dihydro-1H-inden-5-yl 4,5-dimethoxy-2-methylbenzenesulfonate

2,3-dihydro-1H-inden-5-yl 4,5-dimethoxy-2-methylbenzenesulfonate (PubChem CID 46595798) has the molecular formula C18H20O5S and a molecular weight of 348.42 g/mol. Its IUPAC name is 2,3-dihydro-1H-inden-5-yl 4,5-dimethoxy-2-methylbenzenesulfonate.

Molecular Properties

Compound Name2,3-dihydro-1H-inden-5-yl 4,5-dimethoxy-2-methylbenzenesulfonate
PubChem CID46595798
Molecular FormulaC18H20O5S
Molecular Weight348.42 g/mol
Exact Mass348.10
IUPAC Name2,3-dihydro-1H-inden-5-yl 4,5-dimethoxy-2-methylbenzenesulfonate
SMILESCOc1cc(C)c(S(=O)(=O)Oc2ccc3c(c2)CCC3)cc1OC
InChIInChI=1S/C18H20O5S/c1-12-9-16(21-2)17(22-3)11-18(12)24(19,20)23-15-8-7-13-5-4-6-14(13)10-15/h7-11H,4-6H2,1-3H3
InChIKeyLSJDHKKRVKMESU-UHFFFAOYSA-N
XLogP3.27
TPSA61.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.42
LogP ≤ 53.27
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

5,6,7,8-tetrahydronaphthalen-2-yl 4-methylbenzenesulfonate
CID 10494583
2,3-dihydro-1H-inden-5-yl 5-methylthiophene-2-sulfonate
CID 47109815
5,6,7,8-tetrahydronaphthalen-2-yl 2-chlorobenzenesulfonate
CID 110504273
4-(2,3-dihydro-1H-inden-5-yloxy)-2-methylbenzenesulfonamide
CID 43436560
2,3-dihydro-1H-inden-5-yl 2-nitrobenzenesulfonate
CID 46799810
(3,5-dimethylphenyl) 2,5-dimethoxy-4-methylbenzenesulfonate
CID 39845718
5,6,7,8-tetrahydronaphthalen-2-yl hydrogen sulfate
CID 131851340
5,6,7,8-tetrahydronaphthalen-2-yl 4-chlorobenzenesulfonate
CID 110504269
(4-methoxyphenyl) 5-bromo-2,4-dimethylbenzenesulfonate
CID 146147483
4,5-dimethoxy-2-methylbenzenesulfonyl fluoride
CID 82475781
4,5-dimethoxy-2-methylbenzenesulfonamide
CID 35299033
N-(2,3-dihydro-1H-inden-5-ylmethyl)-2,5-dimethoxybenzenesulfonamide
CID 110780390

Frequently Asked Questions

What is the IUPAC name of 2,3-dihydro-1H-inden-5-yl 4,5-dimethoxy-2-methylbenzenesulfonate?
The IUPAC name of 2,3-dihydro-1H-inden-5-yl 4,5-dimethoxy-2-methylbenzenesulfonate (CID 46595798) is 2,3-dihydro-1H-inden-5-yl 4,5-dimethoxy-2-methylbenzenesulfonate.
What is the SMILES notation for 2,3-dihydro-1H-inden-5-yl 4,5-dimethoxy-2-methylbenzenesulfonate?
The canonical SMILES for 2,3-dihydro-1H-inden-5-yl 4,5-dimethoxy-2-methylbenzenesulfonate is COc1cc(C)c(S(=O)(=O)Oc2ccc3c(c2)CCC3)cc1OC.
What is the InChIKey of 2,3-dihydro-1H-inden-5-yl 4,5-dimethoxy-2-methylbenzenesulfonate?
The InChIKey is LSJDHKKRVKMESU-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20O5S/c1-12-9-16(21-2)17(22-3)11-18(12)24(19,20)23-15-8-7-13-5-4-6-14(13)10-15/h7-11H,4-6H2,1-3H3.
What are the key properties of 2,3-dihydro-1H-inden-5-yl 4,5-dimethoxy-2-methylbenzenesulfonate?
2,3-dihydro-1H-inden-5-yl 4,5-dimethoxy-2-methylbenzenesulfonate has a molecular weight of 348.42 g/mol, XLogP of 3.27, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2,3-dihydro-1H-inden-5-yl 4,5-dimethoxy-2-methylbenzenesulfonate is sourced from PubChem (CID 46595798), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).