[(2R,3S)-4-(4-chloro-1,1,2,2,3,3,4,4-octafluorobutyl)sulfonyl-3,5-diphenyl-2,3-dihydrofuran-2-yl]-phenylmethanone

C27H17ClF8O4S — CID 11169550

IUPAC[(2R,3S)-4-(4-chloro-1,1,2,2,3,3,4,4-octafluorobutyl)sulfonyl-3,5-diphenyl-2,3-dihydrofuran-2-yl]-phenylmethanone
SMILESO=C(c1ccccc1)[C@@H]1OC(c2ccccc2)=C(S(=O)(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)Cl)[C@H]1c1ccccc1
InChIInChI=1S/C27H17ClF8O4S/c28-26(33,34)24(29,30)25(31,32)27(35,36)41(38,39)23-19(16-10-4-1-5-11-16)22(20(37)17-12-6-2-7-13-17)40-21(23)18-14-8-3-9-15-18/h1-15,19,22H/t19-,22+/m0/s1
InChIKeyDXNUEMMZDFSWFY-SIKLNZKXSA-N
MW624.93 g/mol
LogP7.53
Rot. Bonds9

About [(2R,3S)-4-(4-chloro-1,1,2,2,3,3,4,4-octafluorobutyl)sulfonyl-3,5-diphenyl-2,3-dihydrofuran-2-yl]-phenylmethanone

[(2R,3S)-4-(4-chloro-1,1,2,2,3,3,4,4-octafluorobutyl)sulfonyl-3,5-diphenyl-2,3-dihydrofuran-2-yl]-phenylmethanone (PubChem CID 11169550) has the molecular formula C27H17ClF8O4S and a molecular weight of 624.93 g/mol. Its IUPAC name is [(2R,3S)-4-(4-chloro-1,1,2,2,3,3,4,4-octafluorobutyl)sulfonyl-3,5-diphenyl-2,3-dihydrofuran-2-yl]-phenylmethanone.

Molecular Properties

Compound Name[(2R,3S)-4-(4-chloro-1,1,2,2,3,3,4,4-octafluorobutyl)sulfonyl-3,5-diphenyl-2,3-dihydrofuran-2-yl]-phenylmethanone
PubChem CID11169550
Molecular FormulaC27H17ClF8O4S
Molecular Weight624.93 g/mol
Exact Mass624.04
IUPAC Name[(2R,3S)-4-(4-chloro-1,1,2,2,3,3,4,4-octafluorobutyl)sulfonyl-3,5-diphenyl-2,3-dihydrofuran-2-yl]-phenylmethanone
SMILESO=C(c1ccccc1)[C@@H]1OC(c2ccccc2)=C(S(=O)(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)Cl)[C@H]1c1ccccc1
InChIInChI=1S/C27H17ClF8O4S/c28-26(33,34)24(29,30)25(31,32)27(35,36)41(38,39)23-19(16-10-4-1-5-11-16)22(20(37)17-12-6-2-7-13-17)40-21(23)18-14-8-3-9-15-18/h1-15,19,22H/t19-,22+/m0/s1
InChIKeyDXNUEMMZDFSWFY-SIKLNZKXSA-N
XLogP7.53
TPSA60.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500624.93
LogP ≤ 57.53
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [(2R,3S)-4-(4-chloro-1,1,2,2,3,3,4,4-octafluorobutyl)sulfonyl-3,5-diphenyl-2,3-dihydrofuran-2-yl]-phenylmethanone?
The IUPAC name of [(2R,3S)-4-(4-chloro-1,1,2,2,3,3,4,4-octafluorobutyl)sulfonyl-3,5-diphenyl-2,3-dihydrofuran-2-yl]-phenylmethanone (CID 11169550) is [(2R,3S)-4-(4-chloro-1,1,2,2,3,3,4,4-octafluorobutyl)sulfonyl-3,5-diphenyl-2,3-dihydrofuran-2-yl]-phenylmethanone.
What is the SMILES notation for [(2R,3S)-4-(4-chloro-1,1,2,2,3,3,4,4-octafluorobutyl)sulfonyl-3,5-diphenyl-2,3-dihydrofuran-2-yl]-phenylmethanone?
The canonical SMILES for [(2R,3S)-4-(4-chloro-1,1,2,2,3,3,4,4-octafluorobutyl)sulfonyl-3,5-diphenyl-2,3-dihydrofuran-2-yl]-phenylmethanone is O=C(c1ccccc1)[C@@H]1OC(c2ccccc2)=C(S(=O)(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)Cl)[C@H]1c1ccccc1.
What is the InChIKey of [(2R,3S)-4-(4-chloro-1,1,2,2,3,3,4,4-octafluorobutyl)sulfonyl-3,5-diphenyl-2,3-dihydrofuran-2-yl]-phenylmethanone?
The InChIKey is DXNUEMMZDFSWFY-SIKLNZKXSA-N. The full InChI is InChI=1S/C27H17ClF8O4S/c28-26(33,34)24(29,30)25(31,32)27(35,36)41(38,39)23-19(16-10-4-1-5-11-16)22(20(37)17-12-6-2-7-13-17)40-21(23)18-14-8-3-9-15-18/h1-15,19,22H/t19-,22+/m0/s1.
What are the key properties of [(2R,3S)-4-(4-chloro-1,1,2,2,3,3,4,4-octafluorobutyl)sulfonyl-3,5-diphenyl-2,3-dihydrofuran-2-yl]-phenylmethanone?
[(2R,3S)-4-(4-chloro-1,1,2,2,3,3,4,4-octafluorobutyl)sulfonyl-3,5-diphenyl-2,3-dihydrofuran-2-yl]-phenylmethanone has a molecular weight of 624.93 g/mol, XLogP of 7.53, 9 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,3S)-4-(4-chloro-1,1,2,2,3,3,4,4-octafluorobutyl)sulfonyl-3,5-diphenyl-2,3-dihydrofuran-2-yl]-phenylmethanone is sourced from PubChem (CID 11169550), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).