(3R,4S)-5,8-difluoro-4-(4-methoxyphenyl)sulfonyl-3-methyl-3,4-dihydro-2H-chromene

C17H16F2O4S — CID 58950500

IUPAC(3R,4S)-5,8-difluoro-4-(4-methoxyphenyl)sulfonyl-3-methyl-3,4-dihydro-2H-chromene
SMILESCOc1ccc(S(=O)(=O)[C@@H]2c3c(F)ccc(F)c3OC[C@H]2C)cc1
InChIInChI=1S/C17H16F2O4S/c1-10-9-23-16-14(19)8-7-13(18)15(16)17(10)24(20,21)12-5-3-11(22-2)4-6-12/h3-8,10,17H,9H2,1-2H3/t10-,17+/m1/s1
InChIKeySAZNPCFGPTYYBY-QGHHPUGFSA-N
MW354.37 g/mol
LogP3.52
Rot. Bonds3

About (3R,4S)-5,8-difluoro-4-(4-methoxyphenyl)sulfonyl-3-methyl-3,4-dihydro-2H-chromene

(3R,4S)-5,8-difluoro-4-(4-methoxyphenyl)sulfonyl-3-methyl-3,4-dihydro-2H-chromene (PubChem CID 58950500) has the molecular formula C17H16F2O4S and a molecular weight of 354.37 g/mol. Its IUPAC name is (3R,4S)-5,8-difluoro-4-(4-methoxyphenyl)sulfonyl-3-methyl-3,4-dihydro-2H-chromene.

Molecular Properties

Compound Name(3R,4S)-5,8-difluoro-4-(4-methoxyphenyl)sulfonyl-3-methyl-3,4-dihydro-2H-chromene
PubChem CID58950500
Molecular FormulaC17H16F2O4S
Molecular Weight354.37 g/mol
Exact Mass354.07
IUPAC Name(3R,4S)-5,8-difluoro-4-(4-methoxyphenyl)sulfonyl-3-methyl-3,4-dihydro-2H-chromene
SMILESCOc1ccc(S(=O)(=O)[C@@H]2c3c(F)ccc(F)c3OC[C@H]2C)cc1
InChIInChI=1S/C17H16F2O4S/c1-10-9-23-16-14(19)8-7-13(18)15(16)17(10)24(20,21)12-5-3-11(22-2)4-6-12/h3-8,10,17H,9H2,1-2H3/t10-,17+/m1/s1
InChIKeySAZNPCFGPTYYBY-QGHHPUGFSA-N
XLogP3.52
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.37
LogP ≤ 53.52
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (3R,4S)-5,8-difluoro-4-(4-methoxyphenyl)sulfonyl-3-methyl-3,4-dihydro-2H-chromene?
The IUPAC name of (3R,4S)-5,8-difluoro-4-(4-methoxyphenyl)sulfonyl-3-methyl-3,4-dihydro-2H-chromene (CID 58950500) is (3R,4S)-5,8-difluoro-4-(4-methoxyphenyl)sulfonyl-3-methyl-3,4-dihydro-2H-chromene.
What is the SMILES notation for (3R,4S)-5,8-difluoro-4-(4-methoxyphenyl)sulfonyl-3-methyl-3,4-dihydro-2H-chromene?
The canonical SMILES for (3R,4S)-5,8-difluoro-4-(4-methoxyphenyl)sulfonyl-3-methyl-3,4-dihydro-2H-chromene is COc1ccc(S(=O)(=O)[C@@H]2c3c(F)ccc(F)c3OC[C@H]2C)cc1.
What is the InChIKey of (3R,4S)-5,8-difluoro-4-(4-methoxyphenyl)sulfonyl-3-methyl-3,4-dihydro-2H-chromene?
The InChIKey is SAZNPCFGPTYYBY-QGHHPUGFSA-N. The full InChI is InChI=1S/C17H16F2O4S/c1-10-9-23-16-14(19)8-7-13(18)15(16)17(10)24(20,21)12-5-3-11(22-2)4-6-12/h3-8,10,17H,9H2,1-2H3/t10-,17+/m1/s1.
What are the key properties of (3R,4S)-5,8-difluoro-4-(4-methoxyphenyl)sulfonyl-3-methyl-3,4-dihydro-2H-chromene?
(3R,4S)-5,8-difluoro-4-(4-methoxyphenyl)sulfonyl-3-methyl-3,4-dihydro-2H-chromene has a molecular weight of 354.37 g/mol, XLogP of 3.52, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,4S)-5,8-difluoro-4-(4-methoxyphenyl)sulfonyl-3-methyl-3,4-dihydro-2H-chromene is sourced from PubChem (CID 58950500), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).