[3-nitro-4-[2-(trifluoromethylsulfanyl)ethoxy]phenyl]methanol

C10H10F3NO4S — CID 116616347

IUPAC[3-nitro-4-[2-(trifluoromethylsulfanyl)ethoxy]phenyl]methanol
SMILESO=[N+]([O-])c1cc(CO)ccc1OCCSC(F)(F)F
InChIInChI=1S/C10H10F3NO4S/c11-10(12,13)19-4-3-18-9-2-1-7(6-15)5-8(9)14(16)17/h1-2,5,15H,3-4,6H2
InChIKeyXCBCLCHGHPQCRM-UHFFFAOYSA-N
MW297.25 g/mol
LogP2.72
Rot. Bonds6

About [3-nitro-4-[2-(trifluoromethylsulfanyl)ethoxy]phenyl]methanol

[3-nitro-4-[2-(trifluoromethylsulfanyl)ethoxy]phenyl]methanol (PubChem CID 116616347) has the molecular formula C10H10F3NO4S and a molecular weight of 297.25 g/mol. Its IUPAC name is [3-nitro-4-[2-(trifluoromethylsulfanyl)ethoxy]phenyl]methanol.

Molecular Properties

Compound Name[3-nitro-4-[2-(trifluoromethylsulfanyl)ethoxy]phenyl]methanol
PubChem CID116616347
Molecular FormulaC10H10F3NO4S
Molecular Weight297.25 g/mol
Exact Mass297.03
IUPAC Name[3-nitro-4-[2-(trifluoromethylsulfanyl)ethoxy]phenyl]methanol
SMILESO=[N+]([O-])c1cc(CO)ccc1OCCSC(F)(F)F
InChIInChI=1S/C10H10F3NO4S/c11-10(12,13)19-4-3-18-9-2-1-7(6-15)5-8(9)14(16)17/h1-2,5,15H,3-4,6H2
InChIKeyXCBCLCHGHPQCRM-UHFFFAOYSA-N
XLogP2.72
TPSA72.60 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.25
LogP ≤ 52.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

[4-(3-methylsulfanylpropoxy)-3-nitrophenyl]methanol
CID 113473745
[3-nitro-4-(2-phenylethoxy)phenyl]methanol
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CID 58163388
[4-(3-methoxy-3-methylbutoxy)-3-nitrophenyl]methanol
CID 103034156
[4-[(3,5-difluorophenyl)methoxy]-3-nitrophenyl]methanol
CID 105404109
5-[4-(hydroxymethyl)-2-nitrophenoxy]-2,2-dimethylpentanenitrile
CID 65256243
[4-[(3,4-difluorophenyl)methoxy]-3-nitrophenyl]methanol
CID 82917501
[3-nitro-4-(4,4,4-trifluorobutoxy)phenyl]methanamine
CID 115513068
4-(chloromethyl)-2-nitro-1-(4,4,4-trifluorobutoxy)benzene
CID 115514392
[3-nitro-4-(2-thiophen-2-ylethoxy)phenyl]methanol
CID 63773650
[4-[(2,6-difluorophenyl)methoxy]-3-nitrophenyl]methanol
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1-[4-(hydroxymethyl)-2-nitrophenoxy]-3-methoxypropan-2-ol
CID 63929267

Frequently Asked Questions

What is the IUPAC name of [3-nitro-4-[2-(trifluoromethylsulfanyl)ethoxy]phenyl]methanol?
The IUPAC name of [3-nitro-4-[2-(trifluoromethylsulfanyl)ethoxy]phenyl]methanol (CID 116616347) is [3-nitro-4-[2-(trifluoromethylsulfanyl)ethoxy]phenyl]methanol.
What is the SMILES notation for [3-nitro-4-[2-(trifluoromethylsulfanyl)ethoxy]phenyl]methanol?
The canonical SMILES for [3-nitro-4-[2-(trifluoromethylsulfanyl)ethoxy]phenyl]methanol is O=[N+]([O-])c1cc(CO)ccc1OCCSC(F)(F)F.
What is the InChIKey of [3-nitro-4-[2-(trifluoromethylsulfanyl)ethoxy]phenyl]methanol?
The InChIKey is XCBCLCHGHPQCRM-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H10F3NO4S/c11-10(12,13)19-4-3-18-9-2-1-7(6-15)5-8(9)14(16)17/h1-2,5,15H,3-4,6H2.
What are the key properties of [3-nitro-4-[2-(trifluoromethylsulfanyl)ethoxy]phenyl]methanol?
[3-nitro-4-[2-(trifluoromethylsulfanyl)ethoxy]phenyl]methanol has a molecular weight of 297.25 g/mol, XLogP of 2.72, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [3-nitro-4-[2-(trifluoromethylsulfanyl)ethoxy]phenyl]methanol is sourced from PubChem (CID 116616347), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).