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

C15H13FO5S2 — CID 135005069

IUPAC(2-fluoro-1,1,3,3-tetraoxo-1λ6,3λ6-benzodithiol-2-yl)-(3-methylphenyl)methanol
SMILESCc1cccc(C(O)C2(F)S(=O)(=O)c3ccccc3S2(=O)=O)c1
InChIInChI=1S/C15H13FO5S2/c1-10-5-4-6-11(9-10)14(17)15(16)22(18,19)12-7-2-3-8-13(12)23(15,20)21/h2-9,14,17H,1H3
InChIKeyHKTGDFYNAWGDFE-UHFFFAOYSA-N
MW356.40 g/mol
LogP1.91
Rot. Bonds2

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

(2-fluoro-1,1,3,3-tetraoxo-1λ6,3λ6-benzodithiol-2-yl)-(3-methylphenyl)methanol (PubChem CID 135005069) has the molecular formula C15H13FO5S2 and a molecular weight of 356.40 g/mol. Its IUPAC name is (2-fluoro-1,1,3,3-tetraoxo-1λ6,3λ6-benzodithiol-2-yl)-(3-methylphenyl)methanol.

Molecular Properties

Compound Name(2-fluoro-1,1,3,3-tetraoxo-1λ6,3λ6-benzodithiol-2-yl)-(3-methylphenyl)methanol
PubChem CID135005069
Molecular FormulaC15H13FO5S2
Molecular Weight356.40 g/mol
Exact Mass356.02
IUPAC Name(2-fluoro-1,1,3,3-tetraoxo-1λ6,3λ6-benzodithiol-2-yl)-(3-methylphenyl)methanol
SMILESCc1cccc(C(O)C2(F)S(=O)(=O)c3ccccc3S2(=O)=O)c1
InChIInChI=1S/C15H13FO5S2/c1-10-5-4-6-11(9-10)14(17)15(16)22(18,19)12-7-2-3-8-13(12)23(15,20)21/h2-9,14,17H,1H3
InChIKeyHKTGDFYNAWGDFE-UHFFFAOYSA-N
XLogP1.91
TPSA88.51 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.40
LogP ≤ 51.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze (2-fluoro-1,1,3,3-tetraoxo-1λ6,3λ6-benzodithiol-2-yl)-(3-methylphenyl)methanol with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2,2-Difluoro-1-phenyl-2-phenylsulfonylethanol
CID 14291989
2-(Benzenesulfonyl)-1-(4-fluorophenyl)ethanol
CID 12920544
(E)-1-(2-fluoro-1,1,3,3-tetraoxo-1lambda6,3lambda6-benzodithiol-2-yl)-3-phenylprop-2-en-1-ol
CID 45276055
(2-Fluoro-1,1,3,3-tetraoxo-1lambda6,3lambda6-benzodithiol-2-yl)-phenylmethanol
CID 58581817
2,2-Difluoro-1-(4-methylphenyl)-2-phenylsulfonylethanol
CID 14291991
(1R)-2-(benzenesulfonyl)-1-(4-fluorophenyl)ethanol
CID 100972719
2-(Benzenesulfonyl)-2-fluoro-1-phenylethanol
CID 13460265
(3-Chlorophenyl)-(2-fluoro-1,1,3,3-tetraoxo-1lambda6,3lambda6-benzodithiol-2-yl)methanol
CID 45276053
(4-Bromophenyl)-(2-fluoro-1,1,3,3-tetraoxo-1lambda6,3lambda6-benzodithiol-2-yl)methanol
CID 101473311
2,2-Bis(benzenesulfonyl)-2-fluoro-1-(4-methylphenyl)ethanol
CID 101783921
2,2-Bis(benzenesulfonyl)-2-fluoro-1-phenylethanol
CID 101783927
(2-Fluoro-1,1,3,3-tetraoxo-1lambda6,3lambda6-benzodithiol-2-yl)-(4-methylphenyl)methanol
CID 102358940

Frequently Asked Questions

What is the IUPAC name of (2-fluoro-1,1,3,3-tetraoxo-1λ6,3λ6-benzodithiol-2-yl)-(3-methylphenyl)methanol?
The IUPAC name of (2-fluoro-1,1,3,3-tetraoxo-1λ6,3λ6-benzodithiol-2-yl)-(3-methylphenyl)methanol (CID 135005069) is (2-fluoro-1,1,3,3-tetraoxo-1λ6,3λ6-benzodithiol-2-yl)-(3-methylphenyl)methanol.
What is the SMILES notation for (2-fluoro-1,1,3,3-tetraoxo-1λ6,3λ6-benzodithiol-2-yl)-(3-methylphenyl)methanol?
The canonical SMILES for (2-fluoro-1,1,3,3-tetraoxo-1λ6,3λ6-benzodithiol-2-yl)-(3-methylphenyl)methanol is Cc1cccc(C(O)C2(F)S(=O)(=O)c3ccccc3S2(=O)=O)c1.
What is the InChIKey of (2-fluoro-1,1,3,3-tetraoxo-1λ6,3λ6-benzodithiol-2-yl)-(3-methylphenyl)methanol?
The InChIKey is HKTGDFYNAWGDFE-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H13FO5S2/c1-10-5-4-6-11(9-10)14(17)15(16)22(18,19)12-7-2-3-8-13(12)23(15,20)21/h2-9,14,17H,1H3.
What are the key properties of (2-fluoro-1,1,3,3-tetraoxo-1λ6,3λ6-benzodithiol-2-yl)-(3-methylphenyl)methanol?
(2-fluoro-1,1,3,3-tetraoxo-1λ6,3λ6-benzodithiol-2-yl)-(3-methylphenyl)methanol has a molecular weight of 356.40 g/mol, XLogP of 1.91, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2-fluoro-1,1,3,3-tetraoxo-1λ6,3λ6-benzodithiol-2-yl)-(3-methylphenyl)methanol is sourced from PubChem (CID 135005069), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).