[1-(3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-heptadecafluorodecylsulfanyl)-2-nitro-1-phenylethyl]benzene

C24H16F17NO2S — CID 176610594

IUPAC[1-(3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-heptadecafluorodecylsulfanyl)-2-nitro-1-phenylethyl]benzene
SMILESO=[N+]([O-])CC(SCCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)(c1ccccc1)c1ccccc1
InChIInChI=1S/C24H16F17NO2S/c25-17(26,11-12-45-16(13-42(43)44,14-7-3-1-4-8-14)15-9-5-2-6-10-15)18(27,28)19(29,30)20(31,32)21(33,34)22(35,36)23(37,38)24(39,40)41/h1-10H,11-13H2
InChIKeyWMIHCCTVOPTMEW-UHFFFAOYSA-N
MW705.43 g/mol
LogP9.34
Rot. Bonds14

About [1-(3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-heptadecafluorodecylsulfanyl)-2-nitro-1-phenylethyl]benzene

[1-(3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-heptadecafluorodecylsulfanyl)-2-nitro-1-phenylethyl]benzene (PubChem CID 176610594) has the molecular formula C24H16F17NO2S and a molecular weight of 705.43 g/mol. Its IUPAC name is [1-(3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-heptadecafluorodecylsulfanyl)-2-nitro-1-phenylethyl]benzene.

Molecular Properties

Compound Name[1-(3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-heptadecafluorodecylsulfanyl)-2-nitro-1-phenylethyl]benzene
PubChem CID176610594
Molecular FormulaC24H16F17NO2S
Molecular Weight705.43 g/mol
Exact Mass705.06
IUPAC Name[1-(3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-heptadecafluorodecylsulfanyl)-2-nitro-1-phenylethyl]benzene
SMILESO=[N+]([O-])CC(SCCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)(c1ccccc1)c1ccccc1
InChIInChI=1S/C24H16F17NO2S/c25-17(26,11-12-45-16(13-42(43)44,14-7-3-1-4-8-14)15-9-5-2-6-10-15)18(27,28)19(29,30)20(31,32)21(33,34)22(35,36)23(37,38)24(39,40)41/h1-10H,11-13H2
InChIKeyWMIHCCTVOPTMEW-UHFFFAOYSA-N
XLogP9.34
TPSA43.14 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds14
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500705.43
LogP ≤ 59.34
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'Perfluorinated_chain', 'substructure': 'N/A'}

Analyze [1-(3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-heptadecafluorodecylsulfanyl)-2-nitro-1-phenylethyl]benzene with MolForge

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

Launch Full Analysis

Related Compounds

Agn-PC-008edy
CID 11402698
S-[(1R)-2-nitro-1-[4-(trifluoromethyl)phenyl]ethyl] ethanethioate
CID 101478111
[(2R)-1,1,1-trifluoro-3-nitro-2-propylsulfanylpropan-2-yl]benzene
CID 132568471
2-[(2R)-1,1,1-trifluoro-3-nitro-2-phenylpropan-2-yl]sulfanylethylbenzene
CID 134952384
1-(trifluoromethyl)-4-[(2R)-1,1,1-trifluoro-3-nitro-2-(2-phenylethylsulfanyl)propan-2-yl]benzene
CID 134952385
(2R)-3,3,3-trifluoro-2-phenyl-2-(2-phenylethylsulfanyl)propan-1-amine
CID 139045056
Benzene, [2-nitro-1-(2-propenylthio)ethyl]-
CID 568982
1-Fluoro-4-(2-nitro-1-phenylsulfanylethyl)benzene
CID 13956591
Bis(2-nitro-1-phenylethyl) sulfide
CID 13956613
1-Fluoro-4-[2-nitro-1-(2-nitroethylsulfanyl)ethyl]benzene
CID 86219125
1-Fluoro-2-[4-[4-(2-fluorophenyl)-4-nitrocyclohexa-2,5-dien-1-yl]sulfanyl-1-nitrocyclohexa-2,5-dien-1-yl]benzene
CID 87955893
1-[(E)-3-[(Z)-1-[4-fluoro-2-(trifluoromethyl)phenyl]prop-1-enyl]sulfanyl-2-methylprop-2-enyl]-2,5-dimethyl-4-(2-nitroethyl)benzene
CID 144794627

Frequently Asked Questions

What is the IUPAC name of [1-(3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-heptadecafluorodecylsulfanyl)-2-nitro-1-phenylethyl]benzene?
The IUPAC name of [1-(3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-heptadecafluorodecylsulfanyl)-2-nitro-1-phenylethyl]benzene (CID 176610594) is [1-(3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-heptadecafluorodecylsulfanyl)-2-nitro-1-phenylethyl]benzene.
What is the SMILES notation for [1-(3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-heptadecafluorodecylsulfanyl)-2-nitro-1-phenylethyl]benzene?
The canonical SMILES for [1-(3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-heptadecafluorodecylsulfanyl)-2-nitro-1-phenylethyl]benzene is O=[N+]([O-])CC(SCCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)(c1ccccc1)c1ccccc1.
What is the InChIKey of [1-(3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-heptadecafluorodecylsulfanyl)-2-nitro-1-phenylethyl]benzene?
The InChIKey is WMIHCCTVOPTMEW-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H16F17NO2S/c25-17(26,11-12-45-16(13-42(43)44,14-7-3-1-4-8-14)15-9-5-2-6-10-15)18(27,28)19(29,30)20(31,32)21(33,34)22(35,36)23(37,38)24(39,40)41/h1-10H,11-13H2.
What are the key properties of [1-(3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-heptadecafluorodecylsulfanyl)-2-nitro-1-phenylethyl]benzene?
[1-(3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-heptadecafluorodecylsulfanyl)-2-nitro-1-phenylethyl]benzene has a molecular weight of 705.43 g/mol, XLogP of 9.34, 14 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [1-(3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-heptadecafluorodecylsulfanyl)-2-nitro-1-phenylethyl]benzene is sourced from PubChem (CID 176610594), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).