(10bS)-10b-(4-chlorophenyl)sulfonyl-7,10-difluoro-2,4,4a,5-tetrahydro-1H-pyrano[3,4-c]chromene;methylsulfanylmethane

C20H21ClF2O4S2 — CID 143744194

IUPAC(10bS)-10b-(4-chlorophenyl)sulfonyl-7,10-difluoro-2,4,4a,5-tetrahydro-1H-pyrano[3,4-c]chromene;methylsulfanylmethane
SMILESCSC.O=S(=O)(c1ccc(Cl)cc1)[C@@]12CCOCC1COc1c(F)ccc(F)c12
InChIInChI=1S/C18H15ClF2O4S.C2H6S/c19-12-1-3-13(4-2-12)26(22,23)18-7-8-24-9-11(18)10-25-17-15(21)6-5-14(20)16(17)18;1-3-2/h1-6,11H,7-10H2;1-2H3/t11?,18-;/m0./s1
InChIKeyXFWRJKSIYCOKJR-UMBXMVFTSA-N
MW462.97 g/mol
LogP4.70
Rot. Bonds2

About (10bS)-10b-(4-chlorophenyl)sulfonyl-7,10-difluoro-2,4,4a,5-tetrahydro-1H-pyrano[3,4-c]chromene;methylsulfanylmethane

(10bS)-10b-(4-chlorophenyl)sulfonyl-7,10-difluoro-2,4,4a,5-tetrahydro-1H-pyrano[3,4-c]chromene;methylsulfanylmethane (PubChem CID 143744194) has the molecular formula C20H21ClF2O4S2 and a molecular weight of 462.97 g/mol. Its IUPAC name is (10bS)-10b-(4-chlorophenyl)sulfonyl-7,10-difluoro-2,4,4a,5-tetrahydro-1H-pyrano[3,4-c]chromene;methylsulfanylmethane.

Molecular Properties

Compound Name(10bS)-10b-(4-chlorophenyl)sulfonyl-7,10-difluoro-2,4,4a,5-tetrahydro-1H-pyrano[3,4-c]chromene;methylsulfanylmethane
PubChem CID143744194
Molecular FormulaC20H21ClF2O4S2
Molecular Weight462.97 g/mol
Exact Mass462.05
IUPAC Name(10bS)-10b-(4-chlorophenyl)sulfonyl-7,10-difluoro-2,4,4a,5-tetrahydro-1H-pyrano[3,4-c]chromene;methylsulfanylmethane
SMILESCSC.O=S(=O)(c1ccc(Cl)cc1)[C@@]12CCOCC1COc1c(F)ccc(F)c12
InChIInChI=1S/C18H15ClF2O4S.C2H6S/c19-12-1-3-13(4-2-12)26(22,23)18-7-8-24-9-11(18)10-25-17-15(21)6-5-14(20)16(17)18;1-3-2/h1-6,11H,7-10H2;1-2H3/t11?,18-;/m0./s1
InChIKeyXFWRJKSIYCOKJR-UMBXMVFTSA-N
XLogP4.70
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500462.97
LogP ≤ 54.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

(4S,10bS)-10b-(4-chlorophenyl)sulfonyl-7,10-difluoro-4-methyl-2,4,4a,5-tetrahydro-1H-pyrano[3,4-c]chromene
CID 167190868
(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
[(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-8-(hydroxymethyl)-6a,7,9,10-tetrahydro-6H-benzo[c]chromen-8-ol
CID 58950160
(8S,10aS)-10a-(4-chlorophenyl)sulfonyl-1,4-difluoro-8-(trifluoromethyl)-6a,7,9,10-tetrahydro-6H-benzo[c]chromen-8-ol
CID 143513899
[10a-(4-chlorophenyl)sulfonyl-1,4-difluoro-6,6a,7,8,9,10-hexahydrobenzo[c]chromen-8-yl] acetate
CID 67006175
(4R,4aR,10bR)-10b-(4-chlorophenyl)sulfonyl-4-cyclopropyl-7,10-difluoro-2,4,4a,5-tetrahydro-1H-pyrano[3,4-c]chromene
CID 58950144
(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
[(4R,4aS,10bS)-10b-(4-chlorophenyl)sulfonyl-7,10-difluoro-2,4,4a,5-tetrahydro-1H-pyrano[3,4-c]chromen-4-yl]methanamine
CID 58950282
10a-(4-chlorophenyl)sulfonyl-1,4-difluoro-8-prop-2-enoxy-6,6a,7,8,9,10-hexahydrobenzo[c]chromene
CID 67006734
(8R,10aS)-8-(benzenesulfonylmethyl)-10a-(4-chlorophenyl)sulfonyl-1,4-difluoro-6,6a,7,8,9,10-hexahydrobenzo[c]chromene
CID 58950306

Frequently Asked Questions

What is the IUPAC name of (10bS)-10b-(4-chlorophenyl)sulfonyl-7,10-difluoro-2,4,4a,5-tetrahydro-1H-pyrano[3,4-c]chromene;methylsulfanylmethane?
The IUPAC name of (10bS)-10b-(4-chlorophenyl)sulfonyl-7,10-difluoro-2,4,4a,5-tetrahydro-1H-pyrano[3,4-c]chromene;methylsulfanylmethane (CID 143744194) is (10bS)-10b-(4-chlorophenyl)sulfonyl-7,10-difluoro-2,4,4a,5-tetrahydro-1H-pyrano[3,4-c]chromene;methylsulfanylmethane.
What is the SMILES notation for (10bS)-10b-(4-chlorophenyl)sulfonyl-7,10-difluoro-2,4,4a,5-tetrahydro-1H-pyrano[3,4-c]chromene;methylsulfanylmethane?
The canonical SMILES for (10bS)-10b-(4-chlorophenyl)sulfonyl-7,10-difluoro-2,4,4a,5-tetrahydro-1H-pyrano[3,4-c]chromene;methylsulfanylmethane is CSC.O=S(=O)(c1ccc(Cl)cc1)[C@@]12CCOCC1COc1c(F)ccc(F)c12.
What is the InChIKey of (10bS)-10b-(4-chlorophenyl)sulfonyl-7,10-difluoro-2,4,4a,5-tetrahydro-1H-pyrano[3,4-c]chromene;methylsulfanylmethane?
The InChIKey is XFWRJKSIYCOKJR-UMBXMVFTSA-N. The full InChI is InChI=1S/C18H15ClF2O4S.C2H6S/c19-12-1-3-13(4-2-12)26(22,23)18-7-8-24-9-11(18)10-25-17-15(21)6-5-14(20)16(17)18;1-3-2/h1-6,11H,7-10H2;1-2H3/t11?,18-;/m0./s1.
What are the key properties of (10bS)-10b-(4-chlorophenyl)sulfonyl-7,10-difluoro-2,4,4a,5-tetrahydro-1H-pyrano[3,4-c]chromene;methylsulfanylmethane?
(10bS)-10b-(4-chlorophenyl)sulfonyl-7,10-difluoro-2,4,4a,5-tetrahydro-1H-pyrano[3,4-c]chromene;methylsulfanylmethane has a molecular weight of 462.97 g/mol, XLogP of 4.70, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (10bS)-10b-(4-chlorophenyl)sulfonyl-7,10-difluoro-2,4,4a,5-tetrahydro-1H-pyrano[3,4-c]chromene;methylsulfanylmethane is sourced from PubChem (CID 143744194), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).