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

C20H18ClF2NO5S — CID 91317800

IUPAC(4S,4aS,10bS)-10b-(4-chlorophenyl)sulfonyl-7,10-difluoro-4-(2-nitrosoethyl)-2,4,4a,5-tetrahydro-1H-pyrano[3,4-c]chromene
SMILESO=NCC[C@@H]1OCC[C@@]2(S(=O)(=O)c3ccc(Cl)cc3)c3c(F)ccc(F)c3OC[C@@H]12
InChIInChI=1S/C20H18ClF2NO5S/c21-12-1-3-13(4-2-12)30(26,27)20-8-10-28-17(7-9-24-25)14(20)11-29-19-16(23)6-5-15(22)18(19)20/h1-6,14,17H,7-11H2/t14-,17-,20-/m0/s1
InChIKeyPENGEZJZXQVOOQ-VHFSOBRXSA-N
MW457.88 g/mol
LogP4.24
Rot. Bonds5

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

(4S,4aS,10bS)-10b-(4-chlorophenyl)sulfonyl-7,10-difluoro-4-(2-nitrosoethyl)-2,4,4a,5-tetrahydro-1H-pyrano[3,4-c]chromene (PubChem CID 91317800) has the molecular formula C20H18ClF2NO5S and a molecular weight of 457.88 g/mol. Its IUPAC name is (4S,4aS,10bS)-10b-(4-chlorophenyl)sulfonyl-7,10-difluoro-4-(2-nitrosoethyl)-2,4,4a,5-tetrahydro-1H-pyrano[3,4-c]chromene.

Molecular Properties

Compound Name(4S,4aS,10bS)-10b-(4-chlorophenyl)sulfonyl-7,10-difluoro-4-(2-nitrosoethyl)-2,4,4a,5-tetrahydro-1H-pyrano[3,4-c]chromene
PubChem CID91317800
Molecular FormulaC20H18ClF2NO5S
Molecular Weight457.88 g/mol
Exact Mass457.06
IUPAC Name(4S,4aS,10bS)-10b-(4-chlorophenyl)sulfonyl-7,10-difluoro-4-(2-nitrosoethyl)-2,4,4a,5-tetrahydro-1H-pyrano[3,4-c]chromene
SMILESO=NCC[C@@H]1OCC[C@@]2(S(=O)(=O)c3ccc(Cl)cc3)c3c(F)ccc(F)c3OC[C@@H]12
InChIInChI=1S/C20H18ClF2NO5S/c21-12-1-3-13(4-2-12)30(26,27)20-8-10-28-17(7-9-24-25)14(20)11-29-19-16(23)6-5-15(22)18(19)20/h1-6,14,17H,7-11H2/t14-,17-,20-/m0/s1
InChIKeyPENGEZJZXQVOOQ-VHFSOBRXSA-N
XLogP4.24
TPSA82.03 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500457.88
LogP ≤ 54.24
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze (4S,4aS,10bS)-10b-(4-chlorophenyl)sulfonyl-7,10-difluoro-4-(2-nitrosoethyl)-2,4,4a,5-tetrahydro-1H-pyrano[3,4-c]chromene with MolForge

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Frequently Asked Questions

What is the IUPAC name of (4S,4aS,10bS)-10b-(4-chlorophenyl)sulfonyl-7,10-difluoro-4-(2-nitrosoethyl)-2,4,4a,5-tetrahydro-1H-pyrano[3,4-c]chromene?
The IUPAC name of (4S,4aS,10bS)-10b-(4-chlorophenyl)sulfonyl-7,10-difluoro-4-(2-nitrosoethyl)-2,4,4a,5-tetrahydro-1H-pyrano[3,4-c]chromene (CID 91317800) is (4S,4aS,10bS)-10b-(4-chlorophenyl)sulfonyl-7,10-difluoro-4-(2-nitrosoethyl)-2,4,4a,5-tetrahydro-1H-pyrano[3,4-c]chromene.
What is the SMILES notation for (4S,4aS,10bS)-10b-(4-chlorophenyl)sulfonyl-7,10-difluoro-4-(2-nitrosoethyl)-2,4,4a,5-tetrahydro-1H-pyrano[3,4-c]chromene?
The canonical SMILES for (4S,4aS,10bS)-10b-(4-chlorophenyl)sulfonyl-7,10-difluoro-4-(2-nitrosoethyl)-2,4,4a,5-tetrahydro-1H-pyrano[3,4-c]chromene is O=NCC[C@@H]1OCC[C@@]2(S(=O)(=O)c3ccc(Cl)cc3)c3c(F)ccc(F)c3OC[C@@H]12.
What is the InChIKey of (4S,4aS,10bS)-10b-(4-chlorophenyl)sulfonyl-7,10-difluoro-4-(2-nitrosoethyl)-2,4,4a,5-tetrahydro-1H-pyrano[3,4-c]chromene?
The InChIKey is PENGEZJZXQVOOQ-VHFSOBRXSA-N. The full InChI is InChI=1S/C20H18ClF2NO5S/c21-12-1-3-13(4-2-12)30(26,27)20-8-10-28-17(7-9-24-25)14(20)11-29-19-16(23)6-5-15(22)18(19)20/h1-6,14,17H,7-11H2/t14-,17-,20-/m0/s1.
What are the key properties of (4S,4aS,10bS)-10b-(4-chlorophenyl)sulfonyl-7,10-difluoro-4-(2-nitrosoethyl)-2,4,4a,5-tetrahydro-1H-pyrano[3,4-c]chromene?
(4S,4aS,10bS)-10b-(4-chlorophenyl)sulfonyl-7,10-difluoro-4-(2-nitrosoethyl)-2,4,4a,5-tetrahydro-1H-pyrano[3,4-c]chromene has a molecular weight of 457.88 g/mol, XLogP of 4.24, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (4S,4aS,10bS)-10b-(4-chlorophenyl)sulfonyl-7,10-difluoro-4-(2-nitrosoethyl)-2,4,4a,5-tetrahydro-1H-pyrano[3,4-c]chromene is sourced from PubChem (CID 91317800), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).