[(6aR,10aS)-10a-(4-chlorophenyl)sulfonyl-1,4-difluoro-7-(hydroxymethyl)-6a,8,9,10-tetrahydro-6H-benzo[c]chromen-7-yl]methanol

C21H21ClF2O5S — CID 118478848

IUPAC[(6aR,10aS)-10a-(4-chlorophenyl)sulfonyl-1,4-difluoro-7-(hydroxymethyl)-6a,8,9,10-tetrahydro-6H-benzo[c]chromen-7-yl]methanol
SMILESO=S(=O)(c1ccc(Cl)cc1)[C@@]12CCCC(CO)(CO)[C@@H]1COc1c(F)ccc(F)c12
InChIInChI=1S/C21H21ClF2O5S/c22-13-2-4-14(5-3-13)30(27,28)21-9-1-8-20(11-25,12-26)17(21)10-29-19-16(24)7-6-15(23)18(19)21/h2-7,17,25-26H,1,8-12H2/t17-,21-/m0/s1
InChIKeyDCLAUMXJFMZEKA-UWJYYQICSA-N
MW458.91 g/mol
LogP3.45
Rot. Bonds4

About [(6aR,10aS)-10a-(4-chlorophenyl)sulfonyl-1,4-difluoro-7-(hydroxymethyl)-6a,8,9,10-tetrahydro-6H-benzo[c]chromen-7-yl]methanol

[(6aR,10aS)-10a-(4-chlorophenyl)sulfonyl-1,4-difluoro-7-(hydroxymethyl)-6a,8,9,10-tetrahydro-6H-benzo[c]chromen-7-yl]methanol (PubChem CID 118478848) has the molecular formula C21H21ClF2O5S and a molecular weight of 458.91 g/mol. Its IUPAC name is [(6aR,10aS)-10a-(4-chlorophenyl)sulfonyl-1,4-difluoro-7-(hydroxymethyl)-6a,8,9,10-tetrahydro-6H-benzo[c]chromen-7-yl]methanol.

Molecular Properties

Compound Name[(6aR,10aS)-10a-(4-chlorophenyl)sulfonyl-1,4-difluoro-7-(hydroxymethyl)-6a,8,9,10-tetrahydro-6H-benzo[c]chromen-7-yl]methanol
PubChem CID118478848
Molecular FormulaC21H21ClF2O5S
Molecular Weight458.91 g/mol
Exact Mass458.08
IUPAC Name[(6aR,10aS)-10a-(4-chlorophenyl)sulfonyl-1,4-difluoro-7-(hydroxymethyl)-6a,8,9,10-tetrahydro-6H-benzo[c]chromen-7-yl]methanol
SMILESO=S(=O)(c1ccc(Cl)cc1)[C@@]12CCCC(CO)(CO)[C@@H]1COc1c(F)ccc(F)c12
InChIInChI=1S/C21H21ClF2O5S/c22-13-2-4-14(5-3-13)30(27,28)21-9-1-8-20(11-25,12-26)17(21)10-29-19-16(24)7-6-15(23)18(19)21/h2-7,17,25-26H,1,8-12H2/t17-,21-/m0/s1
InChIKeyDCLAUMXJFMZEKA-UWJYYQICSA-N
XLogP3.45
TPSA83.83 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500458.91
LogP ≤ 53.45
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze [(6aR,10aS)-10a-(4-chlorophenyl)sulfonyl-1,4-difluoro-7-(hydroxymethyl)-6a,8,9,10-tetrahydro-6H-benzo[c]chromen-7-yl]methanol with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(6aR,10aS)-10a-(4-chlorophenyl)sulfonyl-1,4-difluoro-7-(hydroxymethyl)-6a,8,9,10-tetrahydro-6H-benzo[c]chromen-7-yl]methanol?
The IUPAC name of [(6aR,10aS)-10a-(4-chlorophenyl)sulfonyl-1,4-difluoro-7-(hydroxymethyl)-6a,8,9,10-tetrahydro-6H-benzo[c]chromen-7-yl]methanol (CID 118478848) is [(6aR,10aS)-10a-(4-chlorophenyl)sulfonyl-1,4-difluoro-7-(hydroxymethyl)-6a,8,9,10-tetrahydro-6H-benzo[c]chromen-7-yl]methanol.
What is the SMILES notation for [(6aR,10aS)-10a-(4-chlorophenyl)sulfonyl-1,4-difluoro-7-(hydroxymethyl)-6a,8,9,10-tetrahydro-6H-benzo[c]chromen-7-yl]methanol?
The canonical SMILES for [(6aR,10aS)-10a-(4-chlorophenyl)sulfonyl-1,4-difluoro-7-(hydroxymethyl)-6a,8,9,10-tetrahydro-6H-benzo[c]chromen-7-yl]methanol is O=S(=O)(c1ccc(Cl)cc1)[C@@]12CCCC(CO)(CO)[C@@H]1COc1c(F)ccc(F)c12.
What is the InChIKey of [(6aR,10aS)-10a-(4-chlorophenyl)sulfonyl-1,4-difluoro-7-(hydroxymethyl)-6a,8,9,10-tetrahydro-6H-benzo[c]chromen-7-yl]methanol?
The InChIKey is DCLAUMXJFMZEKA-UWJYYQICSA-N. The full InChI is InChI=1S/C21H21ClF2O5S/c22-13-2-4-14(5-3-13)30(27,28)21-9-1-8-20(11-25,12-26)17(21)10-29-19-16(24)7-6-15(23)18(19)21/h2-7,17,25-26H,1,8-12H2/t17-,21-/m0/s1.
What are the key properties of [(6aR,10aS)-10a-(4-chlorophenyl)sulfonyl-1,4-difluoro-7-(hydroxymethyl)-6a,8,9,10-tetrahydro-6H-benzo[c]chromen-7-yl]methanol?
[(6aR,10aS)-10a-(4-chlorophenyl)sulfonyl-1,4-difluoro-7-(hydroxymethyl)-6a,8,9,10-tetrahydro-6H-benzo[c]chromen-7-yl]methanol has a molecular weight of 458.91 g/mol, XLogP of 3.45, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(6aR,10aS)-10a-(4-chlorophenyl)sulfonyl-1,4-difluoro-7-(hydroxymethyl)-6a,8,9,10-tetrahydro-6H-benzo[c]chromen-7-yl]methanol is sourced from PubChem (CID 118478848), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).