(3R,4R)-4-(4-chlorophenyl)sulfonyl-5,8-difluoro-3-methoxy-3,4-dihydro-2H-chromene

C16H13ClF2O4S — CID 58950151

IUPAC(3R,4R)-4-(4-chlorophenyl)sulfonyl-5,8-difluoro-3-methoxy-3,4-dihydro-2H-chromene
SMILESCO[C@@H]1COc2c(F)ccc(F)c2[C@H]1S(=O)(=O)c1ccc(Cl)cc1
InChIInChI=1S/C16H13ClF2O4S/c1-22-13-8-23-15-12(19)7-6-11(18)14(15)16(13)24(20,21)10-4-2-9(17)3-5-10/h2-7,13,16H,8H2,1H3/t13-,16+/m1/s1
InChIKeyCHFBMRJCQORHEA-CJNGLKHVSA-N
MW374.79 g/mol
LogP3.54
Rot. Bonds3

About (3R,4R)-4-(4-chlorophenyl)sulfonyl-5,8-difluoro-3-methoxy-3,4-dihydro-2H-chromene

(3R,4R)-4-(4-chlorophenyl)sulfonyl-5,8-difluoro-3-methoxy-3,4-dihydro-2H-chromene (PubChem CID 58950151) has the molecular formula C16H13ClF2O4S and a molecular weight of 374.79 g/mol. Its IUPAC name is (3R,4R)-4-(4-chlorophenyl)sulfonyl-5,8-difluoro-3-methoxy-3,4-dihydro-2H-chromene.

Molecular Properties

Compound Name(3R,4R)-4-(4-chlorophenyl)sulfonyl-5,8-difluoro-3-methoxy-3,4-dihydro-2H-chromene
PubChem CID58950151
Molecular FormulaC16H13ClF2O4S
Molecular Weight374.79 g/mol
Exact Mass374.02
IUPAC Name(3R,4R)-4-(4-chlorophenyl)sulfonyl-5,8-difluoro-3-methoxy-3,4-dihydro-2H-chromene
SMILESCO[C@@H]1COc2c(F)ccc(F)c2[C@H]1S(=O)(=O)c1ccc(Cl)cc1
InChIInChI=1S/C16H13ClF2O4S/c1-22-13-8-23-15-12(19)7-6-11(18)14(15)16(13)24(20,21)10-4-2-9(17)3-5-10/h2-7,13,16H,8H2,1H3/t13-,16+/m1/s1
InChIKeyCHFBMRJCQORHEA-CJNGLKHVSA-N
XLogP3.54
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500374.79
LogP ≤ 53.54
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (3R,4R)-4-(4-chlorophenyl)sulfonyl-5,8-difluoro-3-methoxy-3,4-dihydro-2H-chromene?
The IUPAC name of (3R,4R)-4-(4-chlorophenyl)sulfonyl-5,8-difluoro-3-methoxy-3,4-dihydro-2H-chromene (CID 58950151) is (3R,4R)-4-(4-chlorophenyl)sulfonyl-5,8-difluoro-3-methoxy-3,4-dihydro-2H-chromene.
What is the SMILES notation for (3R,4R)-4-(4-chlorophenyl)sulfonyl-5,8-difluoro-3-methoxy-3,4-dihydro-2H-chromene?
The canonical SMILES for (3R,4R)-4-(4-chlorophenyl)sulfonyl-5,8-difluoro-3-methoxy-3,4-dihydro-2H-chromene is CO[C@@H]1COc2c(F)ccc(F)c2[C@H]1S(=O)(=O)c1ccc(Cl)cc1.
What is the InChIKey of (3R,4R)-4-(4-chlorophenyl)sulfonyl-5,8-difluoro-3-methoxy-3,4-dihydro-2H-chromene?
The InChIKey is CHFBMRJCQORHEA-CJNGLKHVSA-N. The full InChI is InChI=1S/C16H13ClF2O4S/c1-22-13-8-23-15-12(19)7-6-11(18)14(15)16(13)24(20,21)10-4-2-9(17)3-5-10/h2-7,13,16H,8H2,1H3/t13-,16+/m1/s1.
What are the key properties of (3R,4R)-4-(4-chlorophenyl)sulfonyl-5,8-difluoro-3-methoxy-3,4-dihydro-2H-chromene?
(3R,4R)-4-(4-chlorophenyl)sulfonyl-5,8-difluoro-3-methoxy-3,4-dihydro-2H-chromene has a molecular weight of 374.79 g/mol, XLogP of 3.54, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,4R)-4-(4-chlorophenyl)sulfonyl-5,8-difluoro-3-methoxy-3,4-dihydro-2H-chromene is sourced from PubChem (CID 58950151), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).