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

C20H19ClF2O5S — CID 58950160

IUPAC(6aR,8S,10aS)-10a-(4-chlorophenyl)sulfonyl-1,4-difluoro-8-(hydroxymethyl)-6a,7,9,10-tetrahydro-6H-benzo[c]chromen-8-ol
SMILESO=S(=O)(c1ccc(Cl)cc1)[C@@]12CC[C@@](O)(CO)C[C@@H]1COc1c(F)ccc(F)c12
InChIInChI=1S/C20H19ClF2O5S/c21-13-1-3-14(4-2-13)29(26,27)20-8-7-19(25,11-24)9-12(20)10-28-18-16(23)6-5-15(22)17(18)20/h1-6,12,24-25H,7-11H2/t12-,19+,20+/m1/s1
InChIKeyNEQLETHAZVNMIN-CFGAKRJMSA-N
MW444.88 g/mol
LogP3.20
Rot. Bonds3

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

(6aR,8S,10aS)-10a-(4-chlorophenyl)sulfonyl-1,4-difluoro-8-(hydroxymethyl)-6a,7,9,10-tetrahydro-6H-benzo[c]chromen-8-ol (PubChem CID 58950160) has the molecular formula C20H19ClF2O5S and a molecular weight of 444.88 g/mol. Its IUPAC name is (6aR,8S,10aS)-10a-(4-chlorophenyl)sulfonyl-1,4-difluoro-8-(hydroxymethyl)-6a,7,9,10-tetrahydro-6H-benzo[c]chromen-8-ol.

Molecular Properties

Compound Name(6aR,8S,10aS)-10a-(4-chlorophenyl)sulfonyl-1,4-difluoro-8-(hydroxymethyl)-6a,7,9,10-tetrahydro-6H-benzo[c]chromen-8-ol
PubChem CID58950160
Molecular FormulaC20H19ClF2O5S
Molecular Weight444.88 g/mol
Exact Mass444.06
IUPAC Name(6aR,8S,10aS)-10a-(4-chlorophenyl)sulfonyl-1,4-difluoro-8-(hydroxymethyl)-6a,7,9,10-tetrahydro-6H-benzo[c]chromen-8-ol
SMILESO=S(=O)(c1ccc(Cl)cc1)[C@@]12CC[C@@](O)(CO)C[C@@H]1COc1c(F)ccc(F)c12
InChIInChI=1S/C20H19ClF2O5S/c21-13-1-3-14(4-2-13)29(26,27)20-8-7-19(25,11-24)9-12(20)10-28-18-16(23)6-5-15(22)17(18)20/h1-6,12,24-25H,7-11H2/t12-,19+,20+/m1/s1
InChIKeyNEQLETHAZVNMIN-CFGAKRJMSA-N
XLogP3.20
TPSA83.83 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500444.88
LogP ≤ 53.20
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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

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Related Compounds

(8S,10aS)-10a-(4-chlorophenyl)sulfonyl-1,4-difluoro-8-(trifluoromethyl)-6a,7,9,10-tetrahydro-6H-benzo[c]chromen-8-ol
CID 143513899
[(10aS)-10a-(4-chlorophenyl)sulfonyl-1,4-difluoro-6,6a,7,8,9,10-hexahydrobenzo[c]chromen-8-yl]methanol;ethane
CID 143514164
(6aR,8S,10aS)-10a-(4-chlorophenyl)sulfonyl-1,4-difluoro-6,6a,7,8,9,10-hexahydrobenzo[c]chromen-8-ol
CID 58950328
[(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
(10bS)-10b-(4-chlorophenyl)sulfonyl-7,10-difluoro-2,4,4a,5-tetrahydro-1H-chromeno[3,4-c]pyridin-3-amine
CID 143513879
(10bS)-10b-(4-chlorophenyl)sulfonyl-7,10-difluoro-2,4,4a,5-tetrahydro-1H-pyrano[3,4-c]chromene;methylsulfanylmethane
CID 143744194
(8R,10aS)-8-(benzenesulfonylmethyl)-10a-(4-chlorophenyl)sulfonyl-1,4-difluoro-6,6a,7,8,9,10-hexahydrobenzo[c]chromene
CID 58950306
[10a-(4-chlorophenyl)sulfonyl-1,4-difluoro-6,6a,7,8,9,10-hexahydrobenzo[c]chromen-8-yl] acetate
CID 67006175
N-[[(6aR,8R,10aS)-10a-(4-chlorophenyl)sulfonyl-1,4-difluoro-6,6a,7,8,9,10-hexahydrobenzo[c]chromen-8-yl]methyl]cyclopropanesulfonamide
CID 58950289
10a-(4-chlorophenyl)sulfonyl-1,4-difluoro-8-prop-2-enoxy-6,6a,7,8,9,10-hexahydrobenzo[c]chromene
CID 67006734
(4aS,10bS)-10b-(4-chlorophenyl)sulfonyl-7,10-difluoro-2,3,4a,5-tetrahydro-1H-thiopyrano[2,3-c]chromene
CID 58950079
(6aR,7R,10aR)-10a-(4-chlorophenyl)sulfonyl-1,4-difluoro-6,6a,7,8,9,10-hexahydrobenzo[c]chromen-7-ol
CID 67005784

Frequently Asked Questions

What is the IUPAC name of (6aR,8S,10aS)-10a-(4-chlorophenyl)sulfonyl-1,4-difluoro-8-(hydroxymethyl)-6a,7,9,10-tetrahydro-6H-benzo[c]chromen-8-ol?
The IUPAC name of (6aR,8S,10aS)-10a-(4-chlorophenyl)sulfonyl-1,4-difluoro-8-(hydroxymethyl)-6a,7,9,10-tetrahydro-6H-benzo[c]chromen-8-ol (CID 58950160) is (6aR,8S,10aS)-10a-(4-chlorophenyl)sulfonyl-1,4-difluoro-8-(hydroxymethyl)-6a,7,9,10-tetrahydro-6H-benzo[c]chromen-8-ol.
What is the SMILES notation for (6aR,8S,10aS)-10a-(4-chlorophenyl)sulfonyl-1,4-difluoro-8-(hydroxymethyl)-6a,7,9,10-tetrahydro-6H-benzo[c]chromen-8-ol?
The canonical SMILES for (6aR,8S,10aS)-10a-(4-chlorophenyl)sulfonyl-1,4-difluoro-8-(hydroxymethyl)-6a,7,9,10-tetrahydro-6H-benzo[c]chromen-8-ol is O=S(=O)(c1ccc(Cl)cc1)[C@@]12CC[C@@](O)(CO)C[C@@H]1COc1c(F)ccc(F)c12.
What is the InChIKey of (6aR,8S,10aS)-10a-(4-chlorophenyl)sulfonyl-1,4-difluoro-8-(hydroxymethyl)-6a,7,9,10-tetrahydro-6H-benzo[c]chromen-8-ol?
The InChIKey is NEQLETHAZVNMIN-CFGAKRJMSA-N. The full InChI is InChI=1S/C20H19ClF2O5S/c21-13-1-3-14(4-2-13)29(26,27)20-8-7-19(25,11-24)9-12(20)10-28-18-16(23)6-5-15(22)17(18)20/h1-6,12,24-25H,7-11H2/t12-,19+,20+/m1/s1.
What are the key properties of (6aR,8S,10aS)-10a-(4-chlorophenyl)sulfonyl-1,4-difluoro-8-(hydroxymethyl)-6a,7,9,10-tetrahydro-6H-benzo[c]chromen-8-ol?
(6aR,8S,10aS)-10a-(4-chlorophenyl)sulfonyl-1,4-difluoro-8-(hydroxymethyl)-6a,7,9,10-tetrahydro-6H-benzo[c]chromen-8-ol has a molecular weight of 444.88 g/mol, XLogP of 3.20, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (6aR,8S,10aS)-10a-(4-chlorophenyl)sulfonyl-1,4-difluoro-8-(hydroxymethyl)-6a,7,9,10-tetrahydro-6H-benzo[c]chromen-8-ol is sourced from PubChem (CID 58950160), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).