(3R,4S)-4-(4-chlorophenyl)sulfanyl-5,8-difluoro-3-(2-phenylmethoxyethoxymethyl)-3,4-dihydro-2H-chromene

C25H23ClF2O3S — CID 58950147

IUPAC(3R,4S)-4-(4-chlorophenyl)sulfanyl-5,8-difluoro-3-(2-phenylmethoxyethoxymethyl)-3,4-dihydro-2H-chromene
SMILESFc1ccc(F)c2c1OC[C@@H](COCCOCc1ccccc1)[C@@H]2Sc1ccc(Cl)cc1
InChIInChI=1S/C25H23ClF2O3S/c26-19-6-8-20(9-7-19)32-25-18(16-31-24-22(28)11-10-21(27)23(24)25)15-30-13-12-29-14-17-4-2-1-3-5-17/h1-11,18,25H,12-16H2/t18-,25+/m1/s1
InChIKeyPKSDMYGCXANGPG-CJAUYULYSA-N
MW476.97 g/mol
LogP6.69
Rot. Bonds9

About (3R,4S)-4-(4-chlorophenyl)sulfanyl-5,8-difluoro-3-(2-phenylmethoxyethoxymethyl)-3,4-dihydro-2H-chromene

(3R,4S)-4-(4-chlorophenyl)sulfanyl-5,8-difluoro-3-(2-phenylmethoxyethoxymethyl)-3,4-dihydro-2H-chromene (PubChem CID 58950147) has the molecular formula C25H23ClF2O3S and a molecular weight of 476.97 g/mol. Its IUPAC name is (3R,4S)-4-(4-chlorophenyl)sulfanyl-5,8-difluoro-3-(2-phenylmethoxyethoxymethyl)-3,4-dihydro-2H-chromene.

Molecular Properties

Compound Name(3R,4S)-4-(4-chlorophenyl)sulfanyl-5,8-difluoro-3-(2-phenylmethoxyethoxymethyl)-3,4-dihydro-2H-chromene
PubChem CID58950147
Molecular FormulaC25H23ClF2O3S
Molecular Weight476.97 g/mol
Exact Mass476.10
IUPAC Name(3R,4S)-4-(4-chlorophenyl)sulfanyl-5,8-difluoro-3-(2-phenylmethoxyethoxymethyl)-3,4-dihydro-2H-chromene
SMILESFc1ccc(F)c2c1OC[C@@H](COCCOCc1ccccc1)[C@@H]2Sc1ccc(Cl)cc1
InChIInChI=1S/C25H23ClF2O3S/c26-19-6-8-20(9-7-19)32-25-18(16-31-24-22(28)11-10-21(27)23(24)25)15-30-13-12-29-14-17-4-2-1-3-5-17/h1-11,18,25H,12-16H2/t18-,25+/m1/s1
InChIKeyPKSDMYGCXANGPG-CJAUYULYSA-N
XLogP6.69
TPSA27.69 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500476.97
LogP ≤ 56.69
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (3R,4S)-4-(4-chlorophenyl)sulfanyl-5,8-difluoro-3-(2-phenylmethoxyethoxymethyl)-3,4-dihydro-2H-chromene?
The IUPAC name of (3R,4S)-4-(4-chlorophenyl)sulfanyl-5,8-difluoro-3-(2-phenylmethoxyethoxymethyl)-3,4-dihydro-2H-chromene (CID 58950147) is (3R,4S)-4-(4-chlorophenyl)sulfanyl-5,8-difluoro-3-(2-phenylmethoxyethoxymethyl)-3,4-dihydro-2H-chromene.
What is the SMILES notation for (3R,4S)-4-(4-chlorophenyl)sulfanyl-5,8-difluoro-3-(2-phenylmethoxyethoxymethyl)-3,4-dihydro-2H-chromene?
The canonical SMILES for (3R,4S)-4-(4-chlorophenyl)sulfanyl-5,8-difluoro-3-(2-phenylmethoxyethoxymethyl)-3,4-dihydro-2H-chromene is Fc1ccc(F)c2c1OC[C@@H](COCCOCc1ccccc1)[C@@H]2Sc1ccc(Cl)cc1.
What is the InChIKey of (3R,4S)-4-(4-chlorophenyl)sulfanyl-5,8-difluoro-3-(2-phenylmethoxyethoxymethyl)-3,4-dihydro-2H-chromene?
The InChIKey is PKSDMYGCXANGPG-CJAUYULYSA-N. The full InChI is InChI=1S/C25H23ClF2O3S/c26-19-6-8-20(9-7-19)32-25-18(16-31-24-22(28)11-10-21(27)23(24)25)15-30-13-12-29-14-17-4-2-1-3-5-17/h1-11,18,25H,12-16H2/t18-,25+/m1/s1.
What are the key properties of (3R,4S)-4-(4-chlorophenyl)sulfanyl-5,8-difluoro-3-(2-phenylmethoxyethoxymethyl)-3,4-dihydro-2H-chromene?
(3R,4S)-4-(4-chlorophenyl)sulfanyl-5,8-difluoro-3-(2-phenylmethoxyethoxymethyl)-3,4-dihydro-2H-chromene has a molecular weight of 476.97 g/mol, XLogP of 6.69, 9 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,4S)-4-(4-chlorophenyl)sulfanyl-5,8-difluoro-3-(2-phenylmethoxyethoxymethyl)-3,4-dihydro-2H-chromene is sourced from PubChem (CID 58950147), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).