[2-(4-fluoro-2-methoxyphenyl)sulfanyl-3-nitrophenyl]methanol

C14H12FNO4S — CID 174589476

IUPAC[2-(4-fluoro-2-methoxyphenyl)sulfanyl-3-nitrophenyl]methanol
SMILESCOc1cc(F)ccc1Sc1c(CO)cccc1[N+](=O)[O-]
InChIInChI=1S/C14H12FNO4S/c1-20-12-7-10(15)5-6-13(12)21-14-9(8-17)3-2-4-11(14)16(18)19/h2-7,17H,8H2,1H3
InChIKeyWVOZRAIDIHUUSC-UHFFFAOYSA-N
MW309.32 g/mol
LogP3.39
Rot. Bonds5

About [2-(4-fluoro-2-methoxyphenyl)sulfanyl-3-nitrophenyl]methanol

[2-(4-fluoro-2-methoxyphenyl)sulfanyl-3-nitrophenyl]methanol (PubChem CID 174589476) has the molecular formula C14H12FNO4S and a molecular weight of 309.32 g/mol. Its IUPAC name is [2-(4-fluoro-2-methoxyphenyl)sulfanyl-3-nitrophenyl]methanol.

Molecular Properties

Compound Name[2-(4-fluoro-2-methoxyphenyl)sulfanyl-3-nitrophenyl]methanol
PubChem CID174589476
Molecular FormulaC14H12FNO4S
Molecular Weight309.32 g/mol
Exact Mass309.05
IUPAC Name[2-(4-fluoro-2-methoxyphenyl)sulfanyl-3-nitrophenyl]methanol
SMILESCOc1cc(F)ccc1Sc1c(CO)cccc1[N+](=O)[O-]
InChIInChI=1S/C14H12FNO4S/c1-20-12-7-10(15)5-6-13(12)21-14-9(8-17)3-2-4-11(14)16(18)19/h2-7,17H,8H2,1H3
InChIKeyWVOZRAIDIHUUSC-UHFFFAOYSA-N
XLogP3.39
TPSA72.60 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.32
LogP ≤ 53.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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 [2-(4-fluoro-2-methoxyphenyl)sulfanyl-3-nitrophenyl]methanol?
The IUPAC name of [2-(4-fluoro-2-methoxyphenyl)sulfanyl-3-nitrophenyl]methanol (CID 174589476) is [2-(4-fluoro-2-methoxyphenyl)sulfanyl-3-nitrophenyl]methanol.
What is the SMILES notation for [2-(4-fluoro-2-methoxyphenyl)sulfanyl-3-nitrophenyl]methanol?
The canonical SMILES for [2-(4-fluoro-2-methoxyphenyl)sulfanyl-3-nitrophenyl]methanol is COc1cc(F)ccc1Sc1c(CO)cccc1[N+](=O)[O-].
What is the InChIKey of [2-(4-fluoro-2-methoxyphenyl)sulfanyl-3-nitrophenyl]methanol?
The InChIKey is WVOZRAIDIHUUSC-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H12FNO4S/c1-20-12-7-10(15)5-6-13(12)21-14-9(8-17)3-2-4-11(14)16(18)19/h2-7,17H,8H2,1H3.
What are the key properties of [2-(4-fluoro-2-methoxyphenyl)sulfanyl-3-nitrophenyl]methanol?
[2-(4-fluoro-2-methoxyphenyl)sulfanyl-3-nitrophenyl]methanol has a molecular weight of 309.32 g/mol, XLogP of 3.39, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(4-fluoro-2-methoxyphenyl)sulfanyl-3-nitrophenyl]methanol is sourced from PubChem (CID 174589476), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).