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

C21H21ClF2O3S — CID 143513986

IUPAC(3S,4R)-4-(4-chlorophenyl)sulfonyl-5,8-difluoro-3-hex-5-enyl-3,4-dihydro-2H-chromene
SMILESC=CCCCC[C@H]1COc2c(F)ccc(F)c2[C@@H]1S(=O)(=O)c1ccc(Cl)cc1
InChIInChI=1S/C21H21ClF2O3S/c1-2-3-4-5-6-14-13-27-20-18(24)12-11-17(23)19(20)21(14)28(25,26)16-9-7-15(22)8-10-16/h2,7-12,14,21H,1,3-6,13H2/t14-,21+/m0/s1
InChIKeyPMKCESQWOGQQQR-LHSJRXKWSA-N
MW426.91 g/mol
LogP5.89
Rot. Bonds7

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

(3S,4R)-4-(4-chlorophenyl)sulfonyl-5,8-difluoro-3-hex-5-enyl-3,4-dihydro-2H-chromene (PubChem CID 143513986) has the molecular formula C21H21ClF2O3S and a molecular weight of 426.91 g/mol. Its IUPAC name is (3S,4R)-4-(4-chlorophenyl)sulfonyl-5,8-difluoro-3-hex-5-enyl-3,4-dihydro-2H-chromene.

Molecular Properties

Compound Name(3S,4R)-4-(4-chlorophenyl)sulfonyl-5,8-difluoro-3-hex-5-enyl-3,4-dihydro-2H-chromene
PubChem CID143513986
Molecular FormulaC21H21ClF2O3S
Molecular Weight426.91 g/mol
Exact Mass426.09
IUPAC Name(3S,4R)-4-(4-chlorophenyl)sulfonyl-5,8-difluoro-3-hex-5-enyl-3,4-dihydro-2H-chromene
SMILESC=CCCCC[C@H]1COc2c(F)ccc(F)c2[C@@H]1S(=O)(=O)c1ccc(Cl)cc1
InChIInChI=1S/C21H21ClF2O3S/c1-2-3-4-5-6-14-13-27-20-18(24)12-11-17(23)19(20)21(14)28(25,26)16-9-7-15(22)8-10-16/h2,7-12,14,21H,1,3-6,13H2/t14-,21+/m0/s1
InChIKeyPMKCESQWOGQQQR-LHSJRXKWSA-N
XLogP5.89
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500426.91
LogP ≤ 55.89
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (3S,4R)-4-(4-chlorophenyl)sulfonyl-5,8-difluoro-3-hex-5-enyl-3,4-dihydro-2H-chromene?
The IUPAC name of (3S,4R)-4-(4-chlorophenyl)sulfonyl-5,8-difluoro-3-hex-5-enyl-3,4-dihydro-2H-chromene (CID 143513986) is (3S,4R)-4-(4-chlorophenyl)sulfonyl-5,8-difluoro-3-hex-5-enyl-3,4-dihydro-2H-chromene.
What is the SMILES notation for (3S,4R)-4-(4-chlorophenyl)sulfonyl-5,8-difluoro-3-hex-5-enyl-3,4-dihydro-2H-chromene?
The canonical SMILES for (3S,4R)-4-(4-chlorophenyl)sulfonyl-5,8-difluoro-3-hex-5-enyl-3,4-dihydro-2H-chromene is C=CCCCC[C@H]1COc2c(F)ccc(F)c2[C@@H]1S(=O)(=O)c1ccc(Cl)cc1.
What is the InChIKey of (3S,4R)-4-(4-chlorophenyl)sulfonyl-5,8-difluoro-3-hex-5-enyl-3,4-dihydro-2H-chromene?
The InChIKey is PMKCESQWOGQQQR-LHSJRXKWSA-N. The full InChI is InChI=1S/C21H21ClF2O3S/c1-2-3-4-5-6-14-13-27-20-18(24)12-11-17(23)19(20)21(14)28(25,26)16-9-7-15(22)8-10-16/h2,7-12,14,21H,1,3-6,13H2/t14-,21+/m0/s1.
What are the key properties of (3S,4R)-4-(4-chlorophenyl)sulfonyl-5,8-difluoro-3-hex-5-enyl-3,4-dihydro-2H-chromene?
(3S,4R)-4-(4-chlorophenyl)sulfonyl-5,8-difluoro-3-hex-5-enyl-3,4-dihydro-2H-chromene has a molecular weight of 426.91 g/mol, XLogP of 5.89, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,4R)-4-(4-chlorophenyl)sulfonyl-5,8-difluoro-3-hex-5-enyl-3,4-dihydro-2H-chromene is sourced from PubChem (CID 143513986), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).