[(2R)-7-cyclohexa-2,4-dien-1-ylsulfonyl-3,4-dihydro-2H-chromen-2-yl]methyl 4-methylbenzenesulfonate

C23H24O6S2 — CID 89361001

IUPAC[(2R)-7-cyclohexa-2,4-dien-1-ylsulfonyl-3,4-dihydro-2H-chromen-2-yl]methyl 4-methylbenzenesulfonate
SMILESCc1ccc(S(=O)(=O)OC[C@H]2CCc3ccc(S(=O)(=O)C4C=CC=CC4)cc3O2)cc1
InChIInChI=1S/C23H24O6S2/c1-17-7-12-21(13-8-17)31(26,27)28-16-19-11-9-18-10-14-22(15-23(18)29-19)30(24,25)20-5-3-2-4-6-20/h2-5,7-8,10,12-15,19-20H,6,9,11,16H2,1H3/t19-,20?/m1/s1
InChIKeyIDJMCBYKKTZGTF-FIWHBWSRSA-N
MW460.57 g/mol
LogP3.75
Rot. Bonds6

About [(2R)-7-cyclohexa-2,4-dien-1-ylsulfonyl-3,4-dihydro-2H-chromen-2-yl]methyl 4-methylbenzenesulfonate

[(2R)-7-cyclohexa-2,4-dien-1-ylsulfonyl-3,4-dihydro-2H-chromen-2-yl]methyl 4-methylbenzenesulfonate (PubChem CID 89361001) has the molecular formula C23H24O6S2 and a molecular weight of 460.57 g/mol. Its IUPAC name is [(2R)-7-cyclohexa-2,4-dien-1-ylsulfonyl-3,4-dihydro-2H-chromen-2-yl]methyl 4-methylbenzenesulfonate.

Molecular Properties

Compound Name[(2R)-7-cyclohexa-2,4-dien-1-ylsulfonyl-3,4-dihydro-2H-chromen-2-yl]methyl 4-methylbenzenesulfonate
PubChem CID89361001
Molecular FormulaC23H24O6S2
Molecular Weight460.57 g/mol
Exact Mass460.10
IUPAC Name[(2R)-7-cyclohexa-2,4-dien-1-ylsulfonyl-3,4-dihydro-2H-chromen-2-yl]methyl 4-methylbenzenesulfonate
SMILESCc1ccc(S(=O)(=O)OC[C@H]2CCc3ccc(S(=O)(=O)C4C=CC=CC4)cc3O2)cc1
InChIInChI=1S/C23H24O6S2/c1-17-7-12-21(13-8-17)31(26,27)28-16-19-11-9-18-10-14-22(15-23(18)29-19)30(24,25)20-5-3-2-4-6-20/h2-5,7-8,10,12-15,19-20H,6,9,11,16H2,1H3/t19-,20?/m1/s1
InChIKeyIDJMCBYKKTZGTF-FIWHBWSRSA-N
XLogP3.75
TPSA86.74 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500460.57
LogP ≤ 53.75
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

[(2R)-7-cyclohexa-2,4-dien-1-ylsulfonyl-3,4-dihydro-2H-chromen-2-yl]methanol
CID 71196030
[7-(methanesulfonamido)-3,4-dihydro-2H-chromen-2-yl]methyl 4-methylbenzenesulfonate
CID 10573685
1-[(2R)-7-(benzenesulfonyl)-3,4-dihydro-2H-chromen-2-yl]-N-methylmethanamine;[(2R)-7-(benzenesulfonyl)-3,4-dihydro-2H-chromen-2-yl]methyl 4-methylbenzenesulfonate
CID 160998692
cyclohexa-2,4-dien-1-ylmethyl 4-methylbenzenesulfonate
CID 174450649
2-(3,4-dihydro-2H-chromen-2-yl)ethyl 4-methylbenzenesulfonate
CID 14838443
[(6S)-6,7-dihydro-[1,3]dioxolo[4,5-g][1,4]benzodioxin-6-yl]methyl 4-methylbenzenesulfonate
CID 2729114
(6-bromo-2,3-dihydro-1,4-benzodioxin-3-yl)methyl 4-methylbenzenesulfonate
CID 23284889
[(3R)-6-bromo-2,3-dihydro-1,4-benzodioxin-3-yl]methyl 4-methylbenzenesulfonate
CID 54071671
[8-(2,6-dichlorophenyl)-6-fluoro-3,4-dihydro-2H-chromen-2-yl]methyl 4-methylbenzenesulfonate
CID 87701528
2-(oxiran-2-ylmethoxymethyl)oxirane;oxiran-2-ylmethyl 4-methylbenzenesulfonate
CID 159519507
2-cyclohexa-2,4-dien-1-ylsulfonyl-4-methylphenol
CID 71197376
[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]methyl 4-methylbenzenesulfonate
CID 2723760

Frequently Asked Questions

What is the IUPAC name of [(2R)-7-cyclohexa-2,4-dien-1-ylsulfonyl-3,4-dihydro-2H-chromen-2-yl]methyl 4-methylbenzenesulfonate?
The IUPAC name of [(2R)-7-cyclohexa-2,4-dien-1-ylsulfonyl-3,4-dihydro-2H-chromen-2-yl]methyl 4-methylbenzenesulfonate (CID 89361001) is [(2R)-7-cyclohexa-2,4-dien-1-ylsulfonyl-3,4-dihydro-2H-chromen-2-yl]methyl 4-methylbenzenesulfonate.
What is the SMILES notation for [(2R)-7-cyclohexa-2,4-dien-1-ylsulfonyl-3,4-dihydro-2H-chromen-2-yl]methyl 4-methylbenzenesulfonate?
The canonical SMILES for [(2R)-7-cyclohexa-2,4-dien-1-ylsulfonyl-3,4-dihydro-2H-chromen-2-yl]methyl 4-methylbenzenesulfonate is Cc1ccc(S(=O)(=O)OC[C@H]2CCc3ccc(S(=O)(=O)C4C=CC=CC4)cc3O2)cc1.
What is the InChIKey of [(2R)-7-cyclohexa-2,4-dien-1-ylsulfonyl-3,4-dihydro-2H-chromen-2-yl]methyl 4-methylbenzenesulfonate?
The InChIKey is IDJMCBYKKTZGTF-FIWHBWSRSA-N. The full InChI is InChI=1S/C23H24O6S2/c1-17-7-12-21(13-8-17)31(26,27)28-16-19-11-9-18-10-14-22(15-23(18)29-19)30(24,25)20-5-3-2-4-6-20/h2-5,7-8,10,12-15,19-20H,6,9,11,16H2,1H3/t19-,20?/m1/s1.
What are the key properties of [(2R)-7-cyclohexa-2,4-dien-1-ylsulfonyl-3,4-dihydro-2H-chromen-2-yl]methyl 4-methylbenzenesulfonate?
[(2R)-7-cyclohexa-2,4-dien-1-ylsulfonyl-3,4-dihydro-2H-chromen-2-yl]methyl 4-methylbenzenesulfonate has a molecular weight of 460.57 g/mol, XLogP of 3.75, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R)-7-cyclohexa-2,4-dien-1-ylsulfonyl-3,4-dihydro-2H-chromen-2-yl]methyl 4-methylbenzenesulfonate is sourced from PubChem (CID 89361001), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).