(6aR,7R,8R,10aS)-10a-(4-chlorophenyl)sulfonyl-1,4-difluoro-7-(hydroxymethyl)-6,6a,7,8,9,10-hexahydrobenzo[c]chromen-8-ol;(6aR,7R,8R,10aS)-10a-(4-chlorophenyl)sulfonyl-1,4-difluoro-7-(methoxymethyl)-6,6a,7,8,9,10-hexahydrobenzo[c]chromen-8-ol

C41H40Cl2F4O10S2 — CID 159787199

IUPAC(6aR,7R,8R,10aS)-10a-(4-chlorophenyl)sulfonyl-1,4-difluoro-7-(hydroxymethyl)-6,6a,7,8,9,10-hexahydrobenzo[c]chromen-8-ol;(6aR,7R,8R,10aS)-10a-(4-chlorophenyl)sulfonyl-1,4-difluoro-7-(methoxymethyl)-6,6a,7,8,9,10-hexahydrobenzo[c]chromen-8-ol
SMILESCOC[C@@H]1[C@H](O)CC[C@@]2(S(=O)(=O)c3ccc(Cl)cc3)c3c(F)ccc(F)c3OC[C@@H]12.O=S(=O)(c1ccc(Cl)cc1)[C@@]12CC[C@@H](O)[C@@H](CO)[C@@H]1COc1c(F)ccc(F)c12
InChIInChI=1S/C21H21ClF2O5S.C20H19ClF2O5S/c1-28-10-14-15-11-29-20-17(24)7-6-16(23)19(20)21(15,9-8-18(14)25)30(26,27)13-4-2-12(22)3-5-13;21-11-1-3-12(4-2-11)29(26,27)20-8-7-17(25)13(9-24)14(20)10-28-19-16(23)6-5-15(22)18(19)20/h2-7,14-15,18,25H,8-11H2,1H3;1-6,13-14,17,24-25H,7-10H2/t14-,15-,18+,21-;13-,14-,17+,20-/m00/s1
InChIKeyNICGKZKELXGTPC-GASDBRBYSA-N
MW903.79 g/mol
LogP6.77
Rot. Bonds7

About (6aR,7R,8R,10aS)-10a-(4-chlorophenyl)sulfonyl-1,4-difluoro-7-(hydroxymethyl)-6,6a,7,8,9,10-hexahydrobenzo[c]chromen-8-ol;(6aR,7R,8R,10aS)-10a-(4-chlorophenyl)sulfonyl-1,4-difluoro-7-(methoxymethyl)-6,6a,7,8,9,10-hexahydrobenzo[c]chromen-8-ol

(6aR,7R,8R,10aS)-10a-(4-chlorophenyl)sulfonyl-1,4-difluoro-7-(hydroxymethyl)-6,6a,7,8,9,10-hexahydrobenzo[c]chromen-8-ol;(6aR,7R,8R,10aS)-10a-(4-chlorophenyl)sulfonyl-1,4-difluoro-7-(methoxymethyl)-6,6a,7,8,9,10-hexahydrobenzo[c]chromen-8-ol (PubChem CID 159787199) has the molecular formula C41H40Cl2F4O10S2 and a molecular weight of 903.79 g/mol. Its IUPAC name is (6aR,7R,8R,10aS)-10a-(4-chlorophenyl)sulfonyl-1,4-difluoro-7-(hydroxymethyl)-6,6a,7,8,9,10-hexahydrobenzo[c]chromen-8-ol;(6aR,7R,8R,10aS)-10a-(4-chlorophenyl)sulfonyl-1,4-difluoro-7-(methoxymethyl)-6,6a,7,8,9,10-hexahydrobenzo[c]chromen-8-ol.

Molecular Properties

Compound Name(6aR,7R,8R,10aS)-10a-(4-chlorophenyl)sulfonyl-1,4-difluoro-7-(hydroxymethyl)-6,6a,7,8,9,10-hexahydrobenzo[c]chromen-8-ol;(6aR,7R,8R,10aS)-10a-(4-chlorophenyl)sulfonyl-1,4-difluoro-7-(methoxymethyl)-6,6a,7,8,9,10-hexahydrobenzo[c]chromen-8-ol
PubChem CID159787199
Molecular FormulaC41H40Cl2F4O10S2
Molecular Weight903.79 g/mol
Exact Mass902.14
IUPAC Name(6aR,7R,8R,10aS)-10a-(4-chlorophenyl)sulfonyl-1,4-difluoro-7-(hydroxymethyl)-6,6a,7,8,9,10-hexahydrobenzo[c]chromen-8-ol;(6aR,7R,8R,10aS)-10a-(4-chlorophenyl)sulfonyl-1,4-difluoro-7-(methoxymethyl)-6,6a,7,8,9,10-hexahydrobenzo[c]chromen-8-ol
SMILESCOC[C@@H]1[C@H](O)CC[C@@]2(S(=O)(=O)c3ccc(Cl)cc3)c3c(F)ccc(F)c3OC[C@@H]12.O=S(=O)(c1ccc(Cl)cc1)[C@@]12CC[C@@H](O)[C@@H](CO)[C@@H]1COc1c(F)ccc(F)c12
InChIInChI=1S/C21H21ClF2O5S.C20H19ClF2O5S/c1-28-10-14-15-11-29-20-17(24)7-6-16(23)19(20)21(15,9-8-18(14)25)30(26,27)13-4-2-12(22)3-5-13;21-11-1-3-12(4-2-11)29(26,27)20-8-7-17(25)13(9-24)14(20)10-28-19-16(23)6-5-15(22)18(19)20/h2-7,14-15,18,25H,8-11H2,1H3;1-6,13-14,17,24-25H,7-10H2/t14-,15-,18+,21-;13-,14-,17+,20-/m00/s1
InChIKeyNICGKZKELXGTPC-GASDBRBYSA-N
XLogP6.77
TPSA156.66 Ų
H-Bond Donors3
H-Bond Acceptors10
Rotatable Bonds7
Heavy Atoms59
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500903.79
LogP ≤ 56.77
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1010

Analyze (6aR,7R,8R,10aS)-10a-(4-chlorophenyl)sulfonyl-1,4-difluoro-7-(hydroxymethyl)-6,6a,7,8,9,10-hexahydrobenzo[c]chromen-8-ol;(6aR,7R,8R,10aS)-10a-(4-chlorophenyl)sulfonyl-1,4-difluoro-7-(methoxymethyl)-6,6a,7,8,9,10-hexahydrobenzo[c]chromen-8-ol with MolForge

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Frequently Asked Questions

What is the IUPAC name of (6aR,7R,8R,10aS)-10a-(4-chlorophenyl)sulfonyl-1,4-difluoro-7-(hydroxymethyl)-6,6a,7,8,9,10-hexahydrobenzo[c]chromen-8-ol;(6aR,7R,8R,10aS)-10a-(4-chlorophenyl)sulfonyl-1,4-difluoro-7-(methoxymethyl)-6,6a,7,8,9,10-hexahydrobenzo[c]chromen-8-ol?
The IUPAC name of (6aR,7R,8R,10aS)-10a-(4-chlorophenyl)sulfonyl-1,4-difluoro-7-(hydroxymethyl)-6,6a,7,8,9,10-hexahydrobenzo[c]chromen-8-ol;(6aR,7R,8R,10aS)-10a-(4-chlorophenyl)sulfonyl-1,4-difluoro-7-(methoxymethyl)-6,6a,7,8,9,10-hexahydrobenzo[c]chromen-8-ol (CID 159787199) is (6aR,7R,8R,10aS)-10a-(4-chlorophenyl)sulfonyl-1,4-difluoro-7-(hydroxymethyl)-6,6a,7,8,9,10-hexahydrobenzo[c]chromen-8-ol;(6aR,7R,8R,10aS)-10a-(4-chlorophenyl)sulfonyl-1,4-difluoro-7-(methoxymethyl)-6,6a,7,8,9,10-hexahydrobenzo[c]chromen-8-ol.
What is the SMILES notation for (6aR,7R,8R,10aS)-10a-(4-chlorophenyl)sulfonyl-1,4-difluoro-7-(hydroxymethyl)-6,6a,7,8,9,10-hexahydrobenzo[c]chromen-8-ol;(6aR,7R,8R,10aS)-10a-(4-chlorophenyl)sulfonyl-1,4-difluoro-7-(methoxymethyl)-6,6a,7,8,9,10-hexahydrobenzo[c]chromen-8-ol?
The canonical SMILES for (6aR,7R,8R,10aS)-10a-(4-chlorophenyl)sulfonyl-1,4-difluoro-7-(hydroxymethyl)-6,6a,7,8,9,10-hexahydrobenzo[c]chromen-8-ol;(6aR,7R,8R,10aS)-10a-(4-chlorophenyl)sulfonyl-1,4-difluoro-7-(methoxymethyl)-6,6a,7,8,9,10-hexahydrobenzo[c]chromen-8-ol is COC[C@@H]1[C@H](O)CC[C@@]2(S(=O)(=O)c3ccc(Cl)cc3)c3c(F)ccc(F)c3OC[C@@H]12.O=S(=O)(c1ccc(Cl)cc1)[C@@]12CC[C@@H](O)[C@@H](CO)[C@@H]1COc1c(F)ccc(F)c12.
What is the InChIKey of (6aR,7R,8R,10aS)-10a-(4-chlorophenyl)sulfonyl-1,4-difluoro-7-(hydroxymethyl)-6,6a,7,8,9,10-hexahydrobenzo[c]chromen-8-ol;(6aR,7R,8R,10aS)-10a-(4-chlorophenyl)sulfonyl-1,4-difluoro-7-(methoxymethyl)-6,6a,7,8,9,10-hexahydrobenzo[c]chromen-8-ol?
The InChIKey is NICGKZKELXGTPC-GASDBRBYSA-N. The full InChI is InChI=1S/C21H21ClF2O5S.C20H19ClF2O5S/c1-28-10-14-15-11-29-20-17(24)7-6-16(23)19(20)21(15,9-8-18(14)25)30(26,27)13-4-2-12(22)3-5-13;21-11-1-3-12(4-2-11)29(26,27)20-8-7-17(25)13(9-24)14(20)10-28-19-16(23)6-5-15(22)18(19)20/h2-7,14-15,18,25H,8-11H2,1H3;1-6,13-14,17,24-25H,7-10H2/t14-,15-,18+,21-;13-,14-,17+,20-/m00/s1.
What are the key properties of (6aR,7R,8R,10aS)-10a-(4-chlorophenyl)sulfonyl-1,4-difluoro-7-(hydroxymethyl)-6,6a,7,8,9,10-hexahydrobenzo[c]chromen-8-ol;(6aR,7R,8R,10aS)-10a-(4-chlorophenyl)sulfonyl-1,4-difluoro-7-(methoxymethyl)-6,6a,7,8,9,10-hexahydrobenzo[c]chromen-8-ol?
(6aR,7R,8R,10aS)-10a-(4-chlorophenyl)sulfonyl-1,4-difluoro-7-(hydroxymethyl)-6,6a,7,8,9,10-hexahydrobenzo[c]chromen-8-ol;(6aR,7R,8R,10aS)-10a-(4-chlorophenyl)sulfonyl-1,4-difluoro-7-(methoxymethyl)-6,6a,7,8,9,10-hexahydrobenzo[c]chromen-8-ol has a molecular weight of 903.79 g/mol, XLogP of 6.77, 7 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for (6aR,7R,8R,10aS)-10a-(4-chlorophenyl)sulfonyl-1,4-difluoro-7-(hydroxymethyl)-6,6a,7,8,9,10-hexahydrobenzo[c]chromen-8-ol;(6aR,7R,8R,10aS)-10a-(4-chlorophenyl)sulfonyl-1,4-difluoro-7-(methoxymethyl)-6,6a,7,8,9,10-hexahydrobenzo[c]chromen-8-ol is sourced from PubChem (CID 159787199), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).