(4aS,10bS)-10b-(4-chlorophenyl)sulfonyl-7,10-difluoro-2,4,4a,5-tetrahydro-1H-thiopyrano[3,4-c]chromene 3-oxide

C18H15ClF2O4S2 — CID 58950152

IUPAC(4aS,10bS)-10b-(4-chlorophenyl)sulfonyl-7,10-difluoro-2,4,4a,5-tetrahydro-1H-thiopyrano[3,4-c]chromene 3-oxide
SMILESO=S1CC[C@@]2(S(=O)(=O)c3ccc(Cl)cc3)c3c(F)ccc(F)c3OC[C@H]2C1
InChIInChI=1S/C18H15ClF2O4S2/c19-12-1-3-13(4-2-12)27(23,24)18-7-8-26(22)10-11(18)9-25-17-15(21)6-5-14(20)16(17)18/h1-6,11H,7-10H2/t11-,18-,26?/m0/s1
InChIKeyCCLXXNBHEJFZQO-XTFQEJNYSA-N
MW432.90 g/mol
LogP3.45
Rot. Bonds2

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

(4aS,10bS)-10b-(4-chlorophenyl)sulfonyl-7,10-difluoro-2,4,4a,5-tetrahydro-1H-thiopyrano[3,4-c]chromene 3-oxide (PubChem CID 58950152) has the molecular formula C18H15ClF2O4S2 and a molecular weight of 432.90 g/mol. Its IUPAC name is (4aS,10bS)-10b-(4-chlorophenyl)sulfonyl-7,10-difluoro-2,4,4a,5-tetrahydro-1H-thiopyrano[3,4-c]chromene 3-oxide.

Molecular Properties

Compound Name(4aS,10bS)-10b-(4-chlorophenyl)sulfonyl-7,10-difluoro-2,4,4a,5-tetrahydro-1H-thiopyrano[3,4-c]chromene 3-oxide
PubChem CID58950152
Molecular FormulaC18H15ClF2O4S2
Molecular Weight432.90 g/mol
Exact Mass432.01
IUPAC Name(4aS,10bS)-10b-(4-chlorophenyl)sulfonyl-7,10-difluoro-2,4,4a,5-tetrahydro-1H-thiopyrano[3,4-c]chromene 3-oxide
SMILESO=S1CC[C@@]2(S(=O)(=O)c3ccc(Cl)cc3)c3c(F)ccc(F)c3OC[C@H]2C1
InChIInChI=1S/C18H15ClF2O4S2/c19-12-1-3-13(4-2-12)27(23,24)18-7-8-26(22)10-11(18)9-25-17-15(21)6-5-14(20)16(17)18/h1-6,11H,7-10H2/t11-,18-,26?/m0/s1
InChIKeyCCLXXNBHEJFZQO-XTFQEJNYSA-N
XLogP3.45
TPSA60.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500432.90
LogP ≤ 53.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (4aS,10bS)-10b-(4-chlorophenyl)sulfonyl-7,10-difluoro-2,4,4a,5-tetrahydro-1H-thiopyrano[3,4-c]chromene 3-oxide?
The IUPAC name of (4aS,10bS)-10b-(4-chlorophenyl)sulfonyl-7,10-difluoro-2,4,4a,5-tetrahydro-1H-thiopyrano[3,4-c]chromene 3-oxide (CID 58950152) is (4aS,10bS)-10b-(4-chlorophenyl)sulfonyl-7,10-difluoro-2,4,4a,5-tetrahydro-1H-thiopyrano[3,4-c]chromene 3-oxide.
What is the SMILES notation for (4aS,10bS)-10b-(4-chlorophenyl)sulfonyl-7,10-difluoro-2,4,4a,5-tetrahydro-1H-thiopyrano[3,4-c]chromene 3-oxide?
The canonical SMILES for (4aS,10bS)-10b-(4-chlorophenyl)sulfonyl-7,10-difluoro-2,4,4a,5-tetrahydro-1H-thiopyrano[3,4-c]chromene 3-oxide is O=S1CC[C@@]2(S(=O)(=O)c3ccc(Cl)cc3)c3c(F)ccc(F)c3OC[C@H]2C1.
What is the InChIKey of (4aS,10bS)-10b-(4-chlorophenyl)sulfonyl-7,10-difluoro-2,4,4a,5-tetrahydro-1H-thiopyrano[3,4-c]chromene 3-oxide?
The InChIKey is CCLXXNBHEJFZQO-XTFQEJNYSA-N. The full InChI is InChI=1S/C18H15ClF2O4S2/c19-12-1-3-13(4-2-12)27(23,24)18-7-8-26(22)10-11(18)9-25-17-15(21)6-5-14(20)16(17)18/h1-6,11H,7-10H2/t11-,18-,26?/m0/s1.
What are the key properties of (4aS,10bS)-10b-(4-chlorophenyl)sulfonyl-7,10-difluoro-2,4,4a,5-tetrahydro-1H-thiopyrano[3,4-c]chromene 3-oxide?
(4aS,10bS)-10b-(4-chlorophenyl)sulfonyl-7,10-difluoro-2,4,4a,5-tetrahydro-1H-thiopyrano[3,4-c]chromene 3-oxide has a molecular weight of 432.90 g/mol, XLogP of 3.45, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4aS,10bS)-10b-(4-chlorophenyl)sulfonyl-7,10-difluoro-2,4,4a,5-tetrahydro-1H-thiopyrano[3,4-c]chromene 3-oxide is sourced from PubChem (CID 58950152), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).