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

C18H17ClF2O4S — CID 46884830

IUPAC(3S,4S)-4-(4-chlorophenyl)sulfonyl-5,8-difluoro-3-(methoxymethyl)-4-methyl-2,3-dihydrochromene
SMILESCOC[C@H]1COc2c(F)ccc(F)c2[C@@]1(C)S(=O)(=O)c1ccc(Cl)cc1
InChIInChI=1S/C18H17ClF2O4S/c1-18(26(22,23)13-5-3-12(19)4-6-13)11(9-24-2)10-25-17-15(21)8-7-14(20)16(17)18/h3-8,11H,9-10H2,1-2H3/t11-,18-/m0/s1
InChIKeyJAXRDWPZVKYNGA-VOJFVSQTSA-N
MW402.85 g/mol
LogP3.96
Rot. Bonds4

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

(3S,4S)-4-(4-chlorophenyl)sulfonyl-5,8-difluoro-3-(methoxymethyl)-4-methyl-2,3-dihydrochromene (PubChem CID 46884830) has the molecular formula C18H17ClF2O4S and a molecular weight of 402.85 g/mol. Its IUPAC name is (3S,4S)-4-(4-chlorophenyl)sulfonyl-5,8-difluoro-3-(methoxymethyl)-4-methyl-2,3-dihydrochromene.

Molecular Properties

Compound Name(3S,4S)-4-(4-chlorophenyl)sulfonyl-5,8-difluoro-3-(methoxymethyl)-4-methyl-2,3-dihydrochromene
PubChem CID46884830
Molecular FormulaC18H17ClF2O4S
Molecular Weight402.85 g/mol
Exact Mass402.05
IUPAC Name(3S,4S)-4-(4-chlorophenyl)sulfonyl-5,8-difluoro-3-(methoxymethyl)-4-methyl-2,3-dihydrochromene
SMILESCOC[C@H]1COc2c(F)ccc(F)c2[C@@]1(C)S(=O)(=O)c1ccc(Cl)cc1
InChIInChI=1S/C18H17ClF2O4S/c1-18(26(22,23)13-5-3-12(19)4-6-13)11(9-24-2)10-25-17-15(21)8-7-14(20)16(17)18/h3-8,11H,9-10H2,1-2H3/t11-,18-/m0/s1
InChIKeyJAXRDWPZVKYNGA-VOJFVSQTSA-N
XLogP3.96
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.85
LogP ≤ 53.96
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (3S,4S)-4-(4-chlorophenyl)sulfonyl-5,8-difluoro-3-(methoxymethyl)-4-methyl-2,3-dihydrochromene?
The IUPAC name of (3S,4S)-4-(4-chlorophenyl)sulfonyl-5,8-difluoro-3-(methoxymethyl)-4-methyl-2,3-dihydrochromene (CID 46884830) is (3S,4S)-4-(4-chlorophenyl)sulfonyl-5,8-difluoro-3-(methoxymethyl)-4-methyl-2,3-dihydrochromene.
What is the SMILES notation for (3S,4S)-4-(4-chlorophenyl)sulfonyl-5,8-difluoro-3-(methoxymethyl)-4-methyl-2,3-dihydrochromene?
The canonical SMILES for (3S,4S)-4-(4-chlorophenyl)sulfonyl-5,8-difluoro-3-(methoxymethyl)-4-methyl-2,3-dihydrochromene is COC[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-5,8-difluoro-3-(methoxymethyl)-4-methyl-2,3-dihydrochromene?
The InChIKey is JAXRDWPZVKYNGA-VOJFVSQTSA-N. The full InChI is InChI=1S/C18H17ClF2O4S/c1-18(26(22,23)13-5-3-12(19)4-6-13)11(9-24-2)10-25-17-15(21)8-7-14(20)16(17)18/h3-8,11H,9-10H2,1-2H3/t11-,18-/m0/s1.
What are the key properties of (3S,4S)-4-(4-chlorophenyl)sulfonyl-5,8-difluoro-3-(methoxymethyl)-4-methyl-2,3-dihydrochromene?
(3S,4S)-4-(4-chlorophenyl)sulfonyl-5,8-difluoro-3-(methoxymethyl)-4-methyl-2,3-dihydrochromene has a molecular weight of 402.85 g/mol, XLogP of 3.96, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,4S)-4-(4-chlorophenyl)sulfonyl-5,8-difluoro-3-(methoxymethyl)-4-methyl-2,3-dihydrochromene is sourced from PubChem (CID 46884830), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).