1-[[1,2-diphenyl-2-[N-sulfino-3,5-bis(trifluoromethyl)anilino]ethyl]-sulfinoamino]-3,5-bis(trifluoromethyl)benzene

C30H20F12N2O4S2 — CID 91407807

IUPAC1-[[1,2-diphenyl-2-[N-sulfino-3,5-bis(trifluoromethyl)anilino]ethyl]-sulfinoamino]-3,5-bis(trifluoromethyl)benzene
SMILESO=S(O)N(c1cc(C(F)(F)F)cc(C(F)(F)F)c1)C(c1ccccc1)C(c1ccccc1)N(c1cc(C(F)(F)F)cc(C(F)(F)F)c1)S(=O)O
InChIInChI=1S/C30H20F12N2O4S2/c31-27(32,33)19-11-20(28(34,35)36)14-23(13-19)43(49(45)46)25(17-7-3-1-4-8-17)26(18-9-5-2-6-10-18)44(50(47)48)24-15-21(29(37,38)39)12-22(16-24)30(40,41)42/h1-16,25-26H,(H,45,46)(H,47,48)
InChIKeyDKFXUDAOFYMBOH-UHFFFAOYSA-N
MW764.61 g/mol
LogP9.83
Rot. Bonds9

About 1-[[1,2-diphenyl-2-[N-sulfino-3,5-bis(trifluoromethyl)anilino]ethyl]-sulfinoamino]-3,5-bis(trifluoromethyl)benzene

1-[[1,2-diphenyl-2-[N-sulfino-3,5-bis(trifluoromethyl)anilino]ethyl]-sulfinoamino]-3,5-bis(trifluoromethyl)benzene (PubChem CID 91407807) has the molecular formula C30H20F12N2O4S2 and a molecular weight of 764.61 g/mol. Its IUPAC name is 1-[[1,2-diphenyl-2-[N-sulfino-3,5-bis(trifluoromethyl)anilino]ethyl]-sulfinoamino]-3,5-bis(trifluoromethyl)benzene.

Molecular Properties

Compound Name1-[[1,2-diphenyl-2-[N-sulfino-3,5-bis(trifluoromethyl)anilino]ethyl]-sulfinoamino]-3,5-bis(trifluoromethyl)benzene
PubChem CID91407807
Molecular FormulaC30H20F12N2O4S2
Molecular Weight764.61 g/mol
Exact Mass764.07
IUPAC Name1-[[1,2-diphenyl-2-[N-sulfino-3,5-bis(trifluoromethyl)anilino]ethyl]-sulfinoamino]-3,5-bis(trifluoromethyl)benzene
SMILESO=S(O)N(c1cc(C(F)(F)F)cc(C(F)(F)F)c1)C(c1ccccc1)C(c1ccccc1)N(c1cc(C(F)(F)F)cc(C(F)(F)F)c1)S(=O)O
InChIInChI=1S/C30H20F12N2O4S2/c31-27(32,33)19-11-20(28(34,35)36)14-23(13-19)43(49(45)46)25(17-7-3-1-4-8-17)26(18-9-5-2-6-10-18)44(50(47)48)24-15-21(29(37,38)39)12-22(16-24)30(40,41)42/h1-16,25-26H,(H,45,46)(H,47,48)
InChIKeyDKFXUDAOFYMBOH-UHFFFAOYSA-N
XLogP9.83
TPSA81.08 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds9
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500764.61
LogP ≤ 59.83
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

3-[3,5-bis(trifluoromethyl)phenyl]-3-phenylpropanoic acid
CID 132543215
[3-fluoro-5-(trifluoromethyl)phenyl]-phenylcarbamic acid
CID 71129201
2,2,2-trifluoro-1-phenylethanesulfinic acid
CID 18758760
N-[(1S)-1-[3,5-bis(trifluoromethyl)phenyl]ethyl]-1-phenylethanamine
CID 89273186
1-[3,5-bis(trifluoromethyl)phenyl]-3-[(1S,2R)-2-(dimethylamino)-1,2-diphenylethyl]thiourea
CID 124652922
[2-(dimethylamino)-2-oxo-1-phenylethyl] 3,5-bis(trifluoromethyl)benzoate
CID 55391917
phosphane;trifluoromethylbenzene
CID 175486194
3-[3,5-bis(trifluoromethyl)phenoxy]-2-phenylpropanamide
CID 87779433
1-[(1S,2S)-2-amino-1,2-diphenylethyl]sulfinamoyloxy-3,5-bis(trifluoromethyl)benzene
CID 58298590
1-N,1-N,3-N,3-N,5-N,5-N-hexakis[3,5-bis(trifluoromethyl)phenyl]benzene-1,3,5-triamine
CID 58868333
1-[(1R)-1-(benzenesulfinyl)ethyl]-4-(trifluoromethyl)benzene
CID 102320768
(2S)-N-benzhydryl-N,3,3-trimethyl-2-[methyl-[2-[N-methyl-3,5-bis(trifluoromethyl)anilino]-3,4-dioxocyclobuten-1-yl]amino]butanamide
CID 177411773

Frequently Asked Questions

What is the IUPAC name of 1-[[1,2-diphenyl-2-[N-sulfino-3,5-bis(trifluoromethyl)anilino]ethyl]-sulfinoamino]-3,5-bis(trifluoromethyl)benzene?
The IUPAC name of 1-[[1,2-diphenyl-2-[N-sulfino-3,5-bis(trifluoromethyl)anilino]ethyl]-sulfinoamino]-3,5-bis(trifluoromethyl)benzene (CID 91407807) is 1-[[1,2-diphenyl-2-[N-sulfino-3,5-bis(trifluoromethyl)anilino]ethyl]-sulfinoamino]-3,5-bis(trifluoromethyl)benzene.
What is the SMILES notation for 1-[[1,2-diphenyl-2-[N-sulfino-3,5-bis(trifluoromethyl)anilino]ethyl]-sulfinoamino]-3,5-bis(trifluoromethyl)benzene?
The canonical SMILES for 1-[[1,2-diphenyl-2-[N-sulfino-3,5-bis(trifluoromethyl)anilino]ethyl]-sulfinoamino]-3,5-bis(trifluoromethyl)benzene is O=S(O)N(c1cc(C(F)(F)F)cc(C(F)(F)F)c1)C(c1ccccc1)C(c1ccccc1)N(c1cc(C(F)(F)F)cc(C(F)(F)F)c1)S(=O)O.
What is the InChIKey of 1-[[1,2-diphenyl-2-[N-sulfino-3,5-bis(trifluoromethyl)anilino]ethyl]-sulfinoamino]-3,5-bis(trifluoromethyl)benzene?
The InChIKey is DKFXUDAOFYMBOH-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H20F12N2O4S2/c31-27(32,33)19-11-20(28(34,35)36)14-23(13-19)43(49(45)46)25(17-7-3-1-4-8-17)26(18-9-5-2-6-10-18)44(50(47)48)24-15-21(29(37,38)39)12-22(16-24)30(40,41)42/h1-16,25-26H,(H,45,46)(H,47,48).
What are the key properties of 1-[[1,2-diphenyl-2-[N-sulfino-3,5-bis(trifluoromethyl)anilino]ethyl]-sulfinoamino]-3,5-bis(trifluoromethyl)benzene?
1-[[1,2-diphenyl-2-[N-sulfino-3,5-bis(trifluoromethyl)anilino]ethyl]-sulfinoamino]-3,5-bis(trifluoromethyl)benzene has a molecular weight of 764.61 g/mol, XLogP of 9.83, 9 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[1,2-diphenyl-2-[N-sulfino-3,5-bis(trifluoromethyl)anilino]ethyl]-sulfinoamino]-3,5-bis(trifluoromethyl)benzene is sourced from PubChem (CID 91407807), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).