(2-fluoro-1,1,3,3-tetraoxo-1λ6,3λ6-benzodithiol-2-yl)-(4-nitrophenyl)methanol

C14H10FNO7S2 — CID 45276054

IUPAC(2-fluoro-1,1,3,3-tetraoxo-1λ6,3λ6-benzodithiol-2-yl)-(4-nitrophenyl)methanol
SMILESO=[N+]([O-])c1ccc(C(O)C2(F)S(=O)(=O)c3ccccc3S2(=O)=O)cc1
InChIInChI=1S/C14H10FNO7S2/c15-14(13(17)9-5-7-10(8-6-9)16(18)19)24(20,21)11-3-1-2-4-12(11)25(14,22)23/h1-8,13,17H
InChIKeyAEZIAPCQTHAYRL-UHFFFAOYSA-N
MW387.37 g/mol
LogP1.51
Rot. Bonds3

About (2-fluoro-1,1,3,3-tetraoxo-1λ6,3λ6-benzodithiol-2-yl)-(4-nitrophenyl)methanol

(2-fluoro-1,1,3,3-tetraoxo-1λ6,3λ6-benzodithiol-2-yl)-(4-nitrophenyl)methanol (PubChem CID 45276054) has the molecular formula C14H10FNO7S2 and a molecular weight of 387.37 g/mol. Its IUPAC name is (2-fluoro-1,1,3,3-tetraoxo-1λ6,3λ6-benzodithiol-2-yl)-(4-nitrophenyl)methanol.

Molecular Properties

Compound Name(2-fluoro-1,1,3,3-tetraoxo-1λ6,3λ6-benzodithiol-2-yl)-(4-nitrophenyl)methanol
PubChem CID45276054
Molecular FormulaC14H10FNO7S2
Molecular Weight387.37 g/mol
Exact Mass386.99
IUPAC Name(2-fluoro-1,1,3,3-tetraoxo-1λ6,3λ6-benzodithiol-2-yl)-(4-nitrophenyl)methanol
SMILESO=[N+]([O-])c1ccc(C(O)C2(F)S(=O)(=O)c3ccccc3S2(=O)=O)cc1
InChIInChI=1S/C14H10FNO7S2/c15-14(13(17)9-5-7-10(8-6-9)16(18)19)24(20,21)11-3-1-2-4-12(11)25(14,22)23/h1-8,13,17H
InChIKeyAEZIAPCQTHAYRL-UHFFFAOYSA-N
XLogP1.51
TPSA131.65 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500387.37
LogP ≤ 51.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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-fluoro-1,1,3,3-tetraoxo-1λ6,3λ6-benzodithiol-2-yl)-(4-nitrophenyl)methanol?
The IUPAC name of (2-fluoro-1,1,3,3-tetraoxo-1λ6,3λ6-benzodithiol-2-yl)-(4-nitrophenyl)methanol (CID 45276054) is (2-fluoro-1,1,3,3-tetraoxo-1λ6,3λ6-benzodithiol-2-yl)-(4-nitrophenyl)methanol.
What is the SMILES notation for (2-fluoro-1,1,3,3-tetraoxo-1λ6,3λ6-benzodithiol-2-yl)-(4-nitrophenyl)methanol?
The canonical SMILES for (2-fluoro-1,1,3,3-tetraoxo-1λ6,3λ6-benzodithiol-2-yl)-(4-nitrophenyl)methanol is O=[N+]([O-])c1ccc(C(O)C2(F)S(=O)(=O)c3ccccc3S2(=O)=O)cc1.
What is the InChIKey of (2-fluoro-1,1,3,3-tetraoxo-1λ6,3λ6-benzodithiol-2-yl)-(4-nitrophenyl)methanol?
The InChIKey is AEZIAPCQTHAYRL-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H10FNO7S2/c15-14(13(17)9-5-7-10(8-6-9)16(18)19)24(20,21)11-3-1-2-4-12(11)25(14,22)23/h1-8,13,17H.
What are the key properties of (2-fluoro-1,1,3,3-tetraoxo-1λ6,3λ6-benzodithiol-2-yl)-(4-nitrophenyl)methanol?
(2-fluoro-1,1,3,3-tetraoxo-1λ6,3λ6-benzodithiol-2-yl)-(4-nitrophenyl)methanol has a molecular weight of 387.37 g/mol, XLogP of 1.51, 3 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2-fluoro-1,1,3,3-tetraoxo-1λ6,3λ6-benzodithiol-2-yl)-(4-nitrophenyl)methanol is sourced from PubChem (CID 45276054), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).