(1R)-1-[3-fluoro-4-(4-nitrophenyl)sulfanylphenyl]ethanol

C14H12FNO3S — CID 63835020

IUPAC(1R)-1-[3-fluoro-4-(4-nitrophenyl)sulfanylphenyl]ethanol
SMILESC[C@@H](O)c1ccc(Sc2ccc([N+](=O)[O-])cc2)c(F)c1
InChIInChI=1S/C14H12FNO3S/c1-9(17)10-2-7-14(13(15)8-10)20-12-5-3-11(4-6-12)16(18)19/h2-9,17H,1H3/t9-/m1/s1
InChIKeyFBLJFMQHTKGQGK-SECBINFHSA-N
MW293.32 g/mol
LogP3.94
Rot. Bonds4

About (1R)-1-[3-fluoro-4-(4-nitrophenyl)sulfanylphenyl]ethanol

(1R)-1-[3-fluoro-4-(4-nitrophenyl)sulfanylphenyl]ethanol (PubChem CID 63835020) has the molecular formula C14H12FNO3S and a molecular weight of 293.32 g/mol. Its IUPAC name is (1R)-1-[3-fluoro-4-(4-nitrophenyl)sulfanylphenyl]ethanol.

Molecular Properties

Compound Name(1R)-1-[3-fluoro-4-(4-nitrophenyl)sulfanylphenyl]ethanol
PubChem CID63835020
Molecular FormulaC14H12FNO3S
Molecular Weight293.32 g/mol
Exact Mass293.05
IUPAC Name(1R)-1-[3-fluoro-4-(4-nitrophenyl)sulfanylphenyl]ethanol
SMILESC[C@@H](O)c1ccc(Sc2ccc([N+](=O)[O-])cc2)c(F)c1
InChIInChI=1S/C14H12FNO3S/c1-9(17)10-2-7-14(13(15)8-10)20-12-5-3-11(4-6-12)16(18)19/h2-9,17H,1H3/t9-/m1/s1
InChIKeyFBLJFMQHTKGQGK-SECBINFHSA-N
XLogP3.94
TPSA63.37 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500293.32
LogP ≤ 53.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (1R)-1-[3-fluoro-4-(4-nitrophenyl)sulfanylphenyl]ethanol?
The IUPAC name of (1R)-1-[3-fluoro-4-(4-nitrophenyl)sulfanylphenyl]ethanol (CID 63835020) is (1R)-1-[3-fluoro-4-(4-nitrophenyl)sulfanylphenyl]ethanol.
What is the SMILES notation for (1R)-1-[3-fluoro-4-(4-nitrophenyl)sulfanylphenyl]ethanol?
The canonical SMILES for (1R)-1-[3-fluoro-4-(4-nitrophenyl)sulfanylphenyl]ethanol is C[C@@H](O)c1ccc(Sc2ccc([N+](=O)[O-])cc2)c(F)c1.
What is the InChIKey of (1R)-1-[3-fluoro-4-(4-nitrophenyl)sulfanylphenyl]ethanol?
The InChIKey is FBLJFMQHTKGQGK-SECBINFHSA-N. The full InChI is InChI=1S/C14H12FNO3S/c1-9(17)10-2-7-14(13(15)8-10)20-12-5-3-11(4-6-12)16(18)19/h2-9,17H,1H3/t9-/m1/s1.
What are the key properties of (1R)-1-[3-fluoro-4-(4-nitrophenyl)sulfanylphenyl]ethanol?
(1R)-1-[3-fluoro-4-(4-nitrophenyl)sulfanylphenyl]ethanol has a molecular weight of 293.32 g/mol, XLogP of 3.94, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1R)-1-[3-fluoro-4-(4-nitrophenyl)sulfanylphenyl]ethanol is sourced from PubChem (CID 63835020), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).