[(4R,4aS,10bS)-10b-(4-chlorophenyl)sulfonyl-7,10-difluoro-2,4,4a,5-tetrahydro-1H-pyrano[3,4-c]chromen-4-yl]methyl 4-methylbenzenesulfonate

C26H23ClF2O7S2 — CID 58445334

IUPAC[(4R,4aS,10bS)-10b-(4-chlorophenyl)sulfonyl-7,10-difluoro-2,4,4a,5-tetrahydro-1H-pyrano[3,4-c]chromen-4-yl]methyl 4-methylbenzenesulfonate
SMILESCc1ccc(S(=O)(=O)OC[C@@H]2OCC[C@@]3(S(=O)(=O)c4ccc(Cl)cc4)c4c(F)ccc(F)c4OC[C@@H]23)cc1
InChIInChI=1S/C26H23ClF2O7S2/c1-16-2-6-19(7-3-16)38(32,33)36-15-23-20-14-35-25-22(29)11-10-21(28)24(25)26(20,12-13-34-23)37(30,31)18-8-4-17(27)5-9-18/h2-11,20,23H,12-15H2,1H3/t20-,23-,26-/m0/s1
InChIKeyVWDLAJDKBOZHKT-CHZKFRDHSA-N
MW585.05 g/mol
LogP4.80
Rot. Bonds6

About [(4R,4aS,10bS)-10b-(4-chlorophenyl)sulfonyl-7,10-difluoro-2,4,4a,5-tetrahydro-1H-pyrano[3,4-c]chromen-4-yl]methyl 4-methylbenzenesulfonate

[(4R,4aS,10bS)-10b-(4-chlorophenyl)sulfonyl-7,10-difluoro-2,4,4a,5-tetrahydro-1H-pyrano[3,4-c]chromen-4-yl]methyl 4-methylbenzenesulfonate (PubChem CID 58445334) has the molecular formula C26H23ClF2O7S2 and a molecular weight of 585.05 g/mol. Its IUPAC name is [(4R,4aS,10bS)-10b-(4-chlorophenyl)sulfonyl-7,10-difluoro-2,4,4a,5-tetrahydro-1H-pyrano[3,4-c]chromen-4-yl]methyl 4-methylbenzenesulfonate.

Molecular Properties

Compound Name[(4R,4aS,10bS)-10b-(4-chlorophenyl)sulfonyl-7,10-difluoro-2,4,4a,5-tetrahydro-1H-pyrano[3,4-c]chromen-4-yl]methyl 4-methylbenzenesulfonate
PubChem CID58445334
Molecular FormulaC26H23ClF2O7S2
Molecular Weight585.05 g/mol
Exact Mass584.05
IUPAC Name[(4R,4aS,10bS)-10b-(4-chlorophenyl)sulfonyl-7,10-difluoro-2,4,4a,5-tetrahydro-1H-pyrano[3,4-c]chromen-4-yl]methyl 4-methylbenzenesulfonate
SMILESCc1ccc(S(=O)(=O)OC[C@@H]2OCC[C@@]3(S(=O)(=O)c4ccc(Cl)cc4)c4c(F)ccc(F)c4OC[C@@H]23)cc1
InChIInChI=1S/C26H23ClF2O7S2/c1-16-2-6-19(7-3-16)38(32,33)36-15-23-20-14-35-25-22(29)11-10-21(28)24(25)26(20,12-13-34-23)37(30,31)18-8-4-17(27)5-9-18/h2-11,20,23H,12-15H2,1H3/t20-,23-,26-/m0/s1
InChIKeyVWDLAJDKBOZHKT-CHZKFRDHSA-N
XLogP4.80
TPSA95.97 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500585.05
LogP ≤ 54.80
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze [(4R,4aS,10bS)-10b-(4-chlorophenyl)sulfonyl-7,10-difluoro-2,4,4a,5-tetrahydro-1H-pyrano[3,4-c]chromen-4-yl]methyl 4-methylbenzenesulfonate with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(4R,4aS,10bS)-10b-(4-chlorophenyl)sulfonyl-7,10-difluoro-2,4,4a,5-tetrahydro-1H-pyrano[3,4-c]chromen-4-yl]methyl 4-methylbenzenesulfonate?
The IUPAC name of [(4R,4aS,10bS)-10b-(4-chlorophenyl)sulfonyl-7,10-difluoro-2,4,4a,5-tetrahydro-1H-pyrano[3,4-c]chromen-4-yl]methyl 4-methylbenzenesulfonate (CID 58445334) is [(4R,4aS,10bS)-10b-(4-chlorophenyl)sulfonyl-7,10-difluoro-2,4,4a,5-tetrahydro-1H-pyrano[3,4-c]chromen-4-yl]methyl 4-methylbenzenesulfonate.
What is the SMILES notation for [(4R,4aS,10bS)-10b-(4-chlorophenyl)sulfonyl-7,10-difluoro-2,4,4a,5-tetrahydro-1H-pyrano[3,4-c]chromen-4-yl]methyl 4-methylbenzenesulfonate?
The canonical SMILES for [(4R,4aS,10bS)-10b-(4-chlorophenyl)sulfonyl-7,10-difluoro-2,4,4a,5-tetrahydro-1H-pyrano[3,4-c]chromen-4-yl]methyl 4-methylbenzenesulfonate is Cc1ccc(S(=O)(=O)OC[C@@H]2OCC[C@@]3(S(=O)(=O)c4ccc(Cl)cc4)c4c(F)ccc(F)c4OC[C@@H]23)cc1.
What is the InChIKey of [(4R,4aS,10bS)-10b-(4-chlorophenyl)sulfonyl-7,10-difluoro-2,4,4a,5-tetrahydro-1H-pyrano[3,4-c]chromen-4-yl]methyl 4-methylbenzenesulfonate?
The InChIKey is VWDLAJDKBOZHKT-CHZKFRDHSA-N. The full InChI is InChI=1S/C26H23ClF2O7S2/c1-16-2-6-19(7-3-16)38(32,33)36-15-23-20-14-35-25-22(29)11-10-21(28)24(25)26(20,12-13-34-23)37(30,31)18-8-4-17(27)5-9-18/h2-11,20,23H,12-15H2,1H3/t20-,23-,26-/m0/s1.
What are the key properties of [(4R,4aS,10bS)-10b-(4-chlorophenyl)sulfonyl-7,10-difluoro-2,4,4a,5-tetrahydro-1H-pyrano[3,4-c]chromen-4-yl]methyl 4-methylbenzenesulfonate?
[(4R,4aS,10bS)-10b-(4-chlorophenyl)sulfonyl-7,10-difluoro-2,4,4a,5-tetrahydro-1H-pyrano[3,4-c]chromen-4-yl]methyl 4-methylbenzenesulfonate has a molecular weight of 585.05 g/mol, XLogP of 4.80, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(4R,4aS,10bS)-10b-(4-chlorophenyl)sulfonyl-7,10-difluoro-2,4,4a,5-tetrahydro-1H-pyrano[3,4-c]chromen-4-yl]methyl 4-methylbenzenesulfonate is sourced from PubChem (CID 58445334), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).