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

C15H13FO5S2 — CID 102358940

IUPAC(2-fluoro-1,1,3,3-tetraoxo-1λ6,3λ6-benzodithiol-2-yl)-(4-methylphenyl)methanol
SMILESCc1ccc(C(O)C2(F)S(=O)(=O)c3ccccc3S2(=O)=O)cc1
InChIInChI=1S/C15H13FO5S2/c1-10-6-8-11(9-7-10)14(17)15(16)22(18,19)12-4-2-3-5-13(12)23(15,20)21/h2-9,14,17H,1H3
InChIKeyWLGGHSHMMRJTTG-UHFFFAOYSA-N
MW356.40 g/mol
LogP1.91
Rot. Bonds2

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

(2-fluoro-1,1,3,3-tetraoxo-1λ6,3λ6-benzodithiol-2-yl)-(4-methylphenyl)methanol (PubChem CID 102358940) 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)-(4-methylphenyl)methanol.

Molecular Properties

Compound Name(2-fluoro-1,1,3,3-tetraoxo-1λ6,3λ6-benzodithiol-2-yl)-(4-methylphenyl)methanol
PubChem CID102358940
Molecular FormulaC15H13FO5S2
Molecular Weight356.40 g/mol
Exact Mass356.02
IUPAC Name(2-fluoro-1,1,3,3-tetraoxo-1λ6,3λ6-benzodithiol-2-yl)-(4-methylphenyl)methanol
SMILESCc1ccc(C(O)C2(F)S(=O)(=O)c3ccccc3S2(=O)=O)cc1
InChIInChI=1S/C15H13FO5S2/c1-10-6-8-11(9-7-10)14(17)15(16)22(18,19)12-4-2-3-5-13(12)23(15,20)21/h2-9,14,17H,1H3
InChIKeyWLGGHSHMMRJTTG-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

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Related Compounds

(4S)-5,5-difluoro-1-(4-fluorophenyl)-3-methylsulfonyl-6,7-dihydro-4H-2-benzothiophen-4-ol
CID 149827480
2,2-Difluoro-1-phenyl-2-phenylsulfonylethanol
CID 14291989
2-(Phenylsulfonyl)-1-(4-(trifluoromethyl)phenyl)ethanol
CID 44437666
(1-hydroxy-3H-2,1-benzoxaborol-6-yl)-(4-methylsulfonylphenyl)methanol
CID 162645221
(1-hydroxy-3H-2,1-benzoxaborol-6-yl)-(4-methylsulfinylphenyl)methanol
CID 162669897
(R)-[(1S)-5-(benzenesulfonylmethyl)-1-methylcyclohexa-2,4-dien-1-yl]-[4-(trifluoromethyl)phenyl]methanol
CID 11846248
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

Frequently Asked Questions

What is the IUPAC name of (2-fluoro-1,1,3,3-tetraoxo-1λ6,3λ6-benzodithiol-2-yl)-(4-methylphenyl)methanol?
The IUPAC name of (2-fluoro-1,1,3,3-tetraoxo-1λ6,3λ6-benzodithiol-2-yl)-(4-methylphenyl)methanol (CID 102358940) is (2-fluoro-1,1,3,3-tetraoxo-1λ6,3λ6-benzodithiol-2-yl)-(4-methylphenyl)methanol.
What is the SMILES notation for (2-fluoro-1,1,3,3-tetraoxo-1λ6,3λ6-benzodithiol-2-yl)-(4-methylphenyl)methanol?
The canonical SMILES for (2-fluoro-1,1,3,3-tetraoxo-1λ6,3λ6-benzodithiol-2-yl)-(4-methylphenyl)methanol is Cc1ccc(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-methylphenyl)methanol?
The InChIKey is WLGGHSHMMRJTTG-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H13FO5S2/c1-10-6-8-11(9-7-10)14(17)15(16)22(18,19)12-4-2-3-5-13(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)-(4-methylphenyl)methanol?
(2-fluoro-1,1,3,3-tetraoxo-1λ6,3λ6-benzodithiol-2-yl)-(4-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)-(4-methylphenyl)methanol is sourced from PubChem (CID 102358940), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).