(3S,4S)-4-(4-chlorophenyl)sulfonyl-3-ethyl-5,8-difluoro-4-methyl-2,3-dihydrochromene

C18H17ClF2O3S — CID 46884864

IUPAC(3S,4S)-4-(4-chlorophenyl)sulfonyl-3-ethyl-5,8-difluoro-4-methyl-2,3-dihydrochromene
SMILESCC[C@H]1COc2c(F)ccc(F)c2[C@@]1(C)S(=O)(=O)c1ccc(Cl)cc1
InChIInChI=1S/C18H17ClF2O3S/c1-3-11-10-24-17-15(21)9-8-14(20)16(17)18(11,2)25(22,23)13-6-4-12(19)5-7-13/h4-9,11H,3,10H2,1-2H3/t11-,18-/m0/s1
InChIKeyACGBRRFBEXMDKU-VOJFVSQTSA-N
MW386.85 g/mol
LogP4.73
Rot. Bonds3

About (3S,4S)-4-(4-chlorophenyl)sulfonyl-3-ethyl-5,8-difluoro-4-methyl-2,3-dihydrochromene

(3S,4S)-4-(4-chlorophenyl)sulfonyl-3-ethyl-5,8-difluoro-4-methyl-2,3-dihydrochromene (PubChem CID 46884864) has the molecular formula C18H17ClF2O3S and a molecular weight of 386.85 g/mol. Its IUPAC name is (3S,4S)-4-(4-chlorophenyl)sulfonyl-3-ethyl-5,8-difluoro-4-methyl-2,3-dihydrochromene.

Molecular Properties

Compound Name(3S,4S)-4-(4-chlorophenyl)sulfonyl-3-ethyl-5,8-difluoro-4-methyl-2,3-dihydrochromene
PubChem CID46884864
Molecular FormulaC18H17ClF2O3S
Molecular Weight386.85 g/mol
Exact Mass386.06
IUPAC Name(3S,4S)-4-(4-chlorophenyl)sulfonyl-3-ethyl-5,8-difluoro-4-methyl-2,3-dihydrochromene
SMILESCC[C@H]1COc2c(F)ccc(F)c2[C@@]1(C)S(=O)(=O)c1ccc(Cl)cc1
InChIInChI=1S/C18H17ClF2O3S/c1-3-11-10-24-17-15(21)9-8-14(20)16(17)18(11,2)25(22,23)13-6-4-12(19)5-7-13/h4-9,11H,3,10H2,1-2H3/t11-,18-/m0/s1
InChIKeyACGBRRFBEXMDKU-VOJFVSQTSA-N
XLogP4.73
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500386.85
LogP ≤ 54.73
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (3S,4S)-4-(4-chlorophenyl)sulfonyl-3-ethyl-5,8-difluoro-4-methyl-2,3-dihydrochromene?
The IUPAC name of (3S,4S)-4-(4-chlorophenyl)sulfonyl-3-ethyl-5,8-difluoro-4-methyl-2,3-dihydrochromene (CID 46884864) is (3S,4S)-4-(4-chlorophenyl)sulfonyl-3-ethyl-5,8-difluoro-4-methyl-2,3-dihydrochromene.
What is the SMILES notation for (3S,4S)-4-(4-chlorophenyl)sulfonyl-3-ethyl-5,8-difluoro-4-methyl-2,3-dihydrochromene?
The canonical SMILES for (3S,4S)-4-(4-chlorophenyl)sulfonyl-3-ethyl-5,8-difluoro-4-methyl-2,3-dihydrochromene is CC[C@H]1COc2c(F)ccc(F)c2[C@@]1(C)S(=O)(=O)c1ccc(Cl)cc1.
What is the InChIKey of (3S,4S)-4-(4-chlorophenyl)sulfonyl-3-ethyl-5,8-difluoro-4-methyl-2,3-dihydrochromene?
The InChIKey is ACGBRRFBEXMDKU-VOJFVSQTSA-N. The full InChI is InChI=1S/C18H17ClF2O3S/c1-3-11-10-24-17-15(21)9-8-14(20)16(17)18(11,2)25(22,23)13-6-4-12(19)5-7-13/h4-9,11H,3,10H2,1-2H3/t11-,18-/m0/s1.
What are the key properties of (3S,4S)-4-(4-chlorophenyl)sulfonyl-3-ethyl-5,8-difluoro-4-methyl-2,3-dihydrochromene?
(3S,4S)-4-(4-chlorophenyl)sulfonyl-3-ethyl-5,8-difluoro-4-methyl-2,3-dihydrochromene has a molecular weight of 386.85 g/mol, XLogP of 4.73, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,4S)-4-(4-chlorophenyl)sulfonyl-3-ethyl-5,8-difluoro-4-methyl-2,3-dihydrochromene is sourced from PubChem (CID 46884864), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).