6-[4-(benzylsulfonylmethyl)phenyl]-1'-(3,3,4,4,4-pentafluorobutyl)spiro[3,4-dihydrochromene-2,4'-piperidine]

C31H32F5NO3S — CID 172714840

IUPAC6-[4-(benzylsulfonylmethyl)phenyl]-1'-(3,3,4,4,4-pentafluorobutyl)spiro[3,4-dihydrochromene-2,4'-piperidine]
SMILESO=S(=O)(Cc1ccccc1)Cc1ccc(-c2ccc3c(c2)CCC2(CCN(CCC(F)(F)C(F)(F)F)CC2)O3)cc1
InChIInChI=1S/C31H32F5NO3S/c32-30(33,31(34,35)36)16-19-37-17-14-29(15-18-37)13-12-27-20-26(10-11-28(27)40-29)25-8-6-24(7-9-25)22-41(38,39)21-23-4-2-1-3-5-23/h1-11,20H,12-19,21-22H2
InChIKeyFSNFMUFPZGBTMM-UHFFFAOYSA-N
MW593.66 g/mol
LogP7.22
Rot. Bonds8

About 6-[4-(benzylsulfonylmethyl)phenyl]-1'-(3,3,4,4,4-pentafluorobutyl)spiro[3,4-dihydrochromene-2,4'-piperidine]

6-[4-(benzylsulfonylmethyl)phenyl]-1'-(3,3,4,4,4-pentafluorobutyl)spiro[3,4-dihydrochromene-2,4'-piperidine] (PubChem CID 172714840) has the molecular formula C31H32F5NO3S and a molecular weight of 593.66 g/mol. Its IUPAC name is 6-[4-(benzylsulfonylmethyl)phenyl]-1'-(3,3,4,4,4-pentafluorobutyl)spiro[3,4-dihydrochromene-2,4'-piperidine].

Molecular Properties

Compound Name6-[4-(benzylsulfonylmethyl)phenyl]-1'-(3,3,4,4,4-pentafluorobutyl)spiro[3,4-dihydrochromene-2,4'-piperidine]
PubChem CID172714840
Molecular FormulaC31H32F5NO3S
Molecular Weight593.66 g/mol
Exact Mass593.20
IUPAC Name6-[4-(benzylsulfonylmethyl)phenyl]-1'-(3,3,4,4,4-pentafluorobutyl)spiro[3,4-dihydrochromene-2,4'-piperidine]
SMILESO=S(=O)(Cc1ccccc1)Cc1ccc(-c2ccc3c(c2)CCC2(CCN(CCC(F)(F)C(F)(F)F)CC2)O3)cc1
InChIInChI=1S/C31H32F5NO3S/c32-30(33,31(34,35)36)16-19-37-17-14-29(15-18-37)13-12-27-20-26(10-11-28(27)40-29)25-8-6-24(7-9-25)22-41(38,39)21-23-4-2-1-3-5-23/h1-11,20H,12-19,21-22H2
InChIKeyFSNFMUFPZGBTMM-UHFFFAOYSA-N
XLogP7.22
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500593.66
LogP ≤ 57.22
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 6-[4-(benzylsulfonylmethyl)phenyl]-1'-(3,3,4,4,4-pentafluorobutyl)spiro[3,4-dihydrochromene-2,4'-piperidine] with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 6-[4-(benzylsulfonylmethyl)phenyl]-1'-(3,3,4,4,4-pentafluorobutyl)spiro[3,4-dihydrochromene-2,4'-piperidine]?
The IUPAC name of 6-[4-(benzylsulfonylmethyl)phenyl]-1'-(3,3,4,4,4-pentafluorobutyl)spiro[3,4-dihydrochromene-2,4'-piperidine] (CID 172714840) is 6-[4-(benzylsulfonylmethyl)phenyl]-1'-(3,3,4,4,4-pentafluorobutyl)spiro[3,4-dihydrochromene-2,4'-piperidine].
What is the SMILES notation for 6-[4-(benzylsulfonylmethyl)phenyl]-1'-(3,3,4,4,4-pentafluorobutyl)spiro[3,4-dihydrochromene-2,4'-piperidine]?
The canonical SMILES for 6-[4-(benzylsulfonylmethyl)phenyl]-1'-(3,3,4,4,4-pentafluorobutyl)spiro[3,4-dihydrochromene-2,4'-piperidine] is O=S(=O)(Cc1ccccc1)Cc1ccc(-c2ccc3c(c2)CCC2(CCN(CCC(F)(F)C(F)(F)F)CC2)O3)cc1.
What is the InChIKey of 6-[4-(benzylsulfonylmethyl)phenyl]-1'-(3,3,4,4,4-pentafluorobutyl)spiro[3,4-dihydrochromene-2,4'-piperidine]?
The InChIKey is FSNFMUFPZGBTMM-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H32F5NO3S/c32-30(33,31(34,35)36)16-19-37-17-14-29(15-18-37)13-12-27-20-26(10-11-28(27)40-29)25-8-6-24(7-9-25)22-41(38,39)21-23-4-2-1-3-5-23/h1-11,20H,12-19,21-22H2.
What are the key properties of 6-[4-(benzylsulfonylmethyl)phenyl]-1'-(3,3,4,4,4-pentafluorobutyl)spiro[3,4-dihydrochromene-2,4'-piperidine]?
6-[4-(benzylsulfonylmethyl)phenyl]-1'-(3,3,4,4,4-pentafluorobutyl)spiro[3,4-dihydrochromene-2,4'-piperidine] has a molecular weight of 593.66 g/mol, XLogP of 7.22, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[4-(benzylsulfonylmethyl)phenyl]-1'-(3,3,4,4,4-pentafluorobutyl)spiro[3,4-dihydrochromene-2,4'-piperidine] is sourced from PubChem (CID 172714840), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).