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

C20H16ClF5O4S — CID 143513899

IUPAC(8S,10aS)-10a-(4-chlorophenyl)sulfonyl-1,4-difluoro-8-(trifluoromethyl)-6a,7,9,10-tetrahydro-6H-benzo[c]chromen-8-ol
SMILESO=S(=O)(c1ccc(Cl)cc1)[C@@]12CC[C@@](O)(C(F)(F)F)CC1COc1c(F)ccc(F)c12
InChIInChI=1S/C20H16ClF5O4S/c21-12-1-3-13(4-2-12)31(28,29)19-8-7-18(27,20(24,25)26)9-11(19)10-30-17-15(23)6-5-14(22)16(17)19/h1-6,11,27H,7-10H2/t11?,18-,19-/m0/s1
InChIKeyHPXHFGXLYNFLGM-APBAQLNHSA-N
MW482.85 g/mol
LogP4.77
Rot. Bonds2

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

(8S,10aS)-10a-(4-chlorophenyl)sulfonyl-1,4-difluoro-8-(trifluoromethyl)-6a,7,9,10-tetrahydro-6H-benzo[c]chromen-8-ol (PubChem CID 143513899) has the molecular formula C20H16ClF5O4S and a molecular weight of 482.85 g/mol. Its IUPAC name is (8S,10aS)-10a-(4-chlorophenyl)sulfonyl-1,4-difluoro-8-(trifluoromethyl)-6a,7,9,10-tetrahydro-6H-benzo[c]chromen-8-ol.

Molecular Properties

Compound Name(8S,10aS)-10a-(4-chlorophenyl)sulfonyl-1,4-difluoro-8-(trifluoromethyl)-6a,7,9,10-tetrahydro-6H-benzo[c]chromen-8-ol
PubChem CID143513899
Molecular FormulaC20H16ClF5O4S
Molecular Weight482.85 g/mol
Exact Mass482.04
IUPAC Name(8S,10aS)-10a-(4-chlorophenyl)sulfonyl-1,4-difluoro-8-(trifluoromethyl)-6a,7,9,10-tetrahydro-6H-benzo[c]chromen-8-ol
SMILESO=S(=O)(c1ccc(Cl)cc1)[C@@]12CC[C@@](O)(C(F)(F)F)CC1COc1c(F)ccc(F)c12
InChIInChI=1S/C20H16ClF5O4S/c21-12-1-3-13(4-2-12)31(28,29)19-8-7-18(27,20(24,25)26)9-11(19)10-30-17-15(23)6-5-14(22)16(17)19/h1-6,11,27H,7-10H2/t11?,18-,19-/m0/s1
InChIKeyHPXHFGXLYNFLGM-APBAQLNHSA-N
XLogP4.77
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500482.85
LogP ≤ 54.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

(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
(6aR,8S,10aS)-10a-(4-chlorophenyl)sulfonyl-1,4-difluoro-6,6a,7,8,9,10-hexahydrobenzo[c]chromen-8-ol
CID 58950328
(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
(6aR,7R,10aR)-10a-(4-chlorophenyl)sulfonyl-1,4-difluoro-6,6a,7,8,9,10-hexahydrobenzo[c]chromen-7-ol
CID 67005784
[(10aS)-10a-(4-chlorophenyl)sulfonyl-1,4-difluoro-6,6a,7,8,9,10-hexahydrobenzo[c]chromen-8-yl]methanol;ethane
CID 143514164
[10a-(4-chlorophenyl)sulfonyl-1,4-difluoro-6,6a,7,8,9,10-hexahydrobenzo[c]chromen-8-yl] acetate
CID 67006175
(4aS,10bS)-10b-(4-chlorophenyl)sulfonyl-7,10-difluoro-2,3,4a,5-tetrahydro-1H-thiopyrano[2,3-c]chromene
CID 58950079
(6aR,8R,10aS)-10a-(4-chlorophenyl)sulfonyl-1,4-difluoro-N-(2-methylpropyl)-6,6a,7,8,9,10-hexahydrobenzo[c]chromen-8-amine
CID 70907408
1-[(4aS,10bS)-10b-(4-chlorophenyl)sulfonyl-7,10-difluoro-2,3,4a,5-tetrahydro-1H-chromeno[3,4-b]pyridin-4-yl]-2,2,2-trifluoroethanone
CID 58950100
N-[(6aR,8R,10aS)-10a-(4-chlorophenyl)sulfonyl-1,4-difluoro-6,6a,7,8,9,10-hexahydrobenzo[c]chromen-8-yl]-2-methoxyacetamide
CID 58950085
[(6aR,8R,10aS)-10a-(4-chlorophenyl)sulfonyl-1,4-difluoro-6,6a,7,8,9,10-hexahydrobenzo[c]chromen-8-yl]methyl N-methylcarbamate
CID 58950437

Frequently Asked Questions

What is the IUPAC name of (8S,10aS)-10a-(4-chlorophenyl)sulfonyl-1,4-difluoro-8-(trifluoromethyl)-6a,7,9,10-tetrahydro-6H-benzo[c]chromen-8-ol?
The IUPAC name of (8S,10aS)-10a-(4-chlorophenyl)sulfonyl-1,4-difluoro-8-(trifluoromethyl)-6a,7,9,10-tetrahydro-6H-benzo[c]chromen-8-ol (CID 143513899) is (8S,10aS)-10a-(4-chlorophenyl)sulfonyl-1,4-difluoro-8-(trifluoromethyl)-6a,7,9,10-tetrahydro-6H-benzo[c]chromen-8-ol.
What is the SMILES notation for (8S,10aS)-10a-(4-chlorophenyl)sulfonyl-1,4-difluoro-8-(trifluoromethyl)-6a,7,9,10-tetrahydro-6H-benzo[c]chromen-8-ol?
The canonical SMILES for (8S,10aS)-10a-(4-chlorophenyl)sulfonyl-1,4-difluoro-8-(trifluoromethyl)-6a,7,9,10-tetrahydro-6H-benzo[c]chromen-8-ol is O=S(=O)(c1ccc(Cl)cc1)[C@@]12CC[C@@](O)(C(F)(F)F)CC1COc1c(F)ccc(F)c12.
What is the InChIKey of (8S,10aS)-10a-(4-chlorophenyl)sulfonyl-1,4-difluoro-8-(trifluoromethyl)-6a,7,9,10-tetrahydro-6H-benzo[c]chromen-8-ol?
The InChIKey is HPXHFGXLYNFLGM-APBAQLNHSA-N. The full InChI is InChI=1S/C20H16ClF5O4S/c21-12-1-3-13(4-2-12)31(28,29)19-8-7-18(27,20(24,25)26)9-11(19)10-30-17-15(23)6-5-14(22)16(17)19/h1-6,11,27H,7-10H2/t11?,18-,19-/m0/s1.
What are the key properties of (8S,10aS)-10a-(4-chlorophenyl)sulfonyl-1,4-difluoro-8-(trifluoromethyl)-6a,7,9,10-tetrahydro-6H-benzo[c]chromen-8-ol?
(8S,10aS)-10a-(4-chlorophenyl)sulfonyl-1,4-difluoro-8-(trifluoromethyl)-6a,7,9,10-tetrahydro-6H-benzo[c]chromen-8-ol has a molecular weight of 482.85 g/mol, XLogP of 4.77, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (8S,10aS)-10a-(4-chlorophenyl)sulfonyl-1,4-difluoro-8-(trifluoromethyl)-6a,7,9,10-tetrahydro-6H-benzo[c]chromen-8-ol is sourced from PubChem (CID 143513899), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).