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

C14H10BrFO5S2 — CID 101473311

IUPAC(4-bromophenyl)-(2-fluoro-1,1,3,3-tetraoxo-1λ6,3λ6-benzodithiol-2-yl)methanol
SMILESO=S1(=O)c2ccccc2S(=O)(=O)C1(F)C(O)c1ccc(Br)cc1
InChIInChI=1S/C14H10BrFO5S2/c15-10-7-5-9(6-8-10)13(17)14(16)22(18,19)11-3-1-2-4-12(11)23(14,20)21/h1-8,13,17H
InChIKeyUGBFZJDRIXLNBZ-UHFFFAOYSA-N
MW421.27 g/mol
LogP2.37
Rot. Bonds2

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

(4-bromophenyl)-(2-fluoro-1,1,3,3-tetraoxo-1λ6,3λ6-benzodithiol-2-yl)methanol (PubChem CID 101473311) has the molecular formula C14H10BrFO5S2 and a molecular weight of 421.27 g/mol. Its IUPAC name is (4-bromophenyl)-(2-fluoro-1,1,3,3-tetraoxo-1λ6,3λ6-benzodithiol-2-yl)methanol.

Molecular Properties

Compound Name(4-bromophenyl)-(2-fluoro-1,1,3,3-tetraoxo-1λ6,3λ6-benzodithiol-2-yl)methanol
PubChem CID101473311
Molecular FormulaC14H10BrFO5S2
Molecular Weight421.27 g/mol
Exact Mass419.91
IUPAC Name(4-bromophenyl)-(2-fluoro-1,1,3,3-tetraoxo-1λ6,3λ6-benzodithiol-2-yl)methanol
SMILESO=S1(=O)c2ccccc2S(=O)(=O)C1(F)C(O)c1ccc(Br)cc1
InChIInChI=1S/C14H10BrFO5S2/c15-10-7-5-9(6-8-10)13(17)14(16)22(18,19)11-3-1-2-4-12(11)23(14,20)21/h1-8,13,17H
InChIKeyUGBFZJDRIXLNBZ-UHFFFAOYSA-N
XLogP2.37
TPSA88.51 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500421.27
LogP ≤ 52.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

(2-Fluoro-1,1,3,3-tetraoxo-1lambda6,3lambda6-benzodithiol-2-yl)-phenylmethanol
CID 58581817
2,2-Bis(benzenesulfonyl)-1-(4-bromophenyl)-2-fluoroethanol
CID 101783928
(2-Fluoro-1,1,3,3-tetraoxo-1lambda6,3lambda6-benzodithiol-2-yl)-(4-methylphenyl)methanol
CID 102358940
(R)-(4-bromophenyl)-(2-fluoro-1,1,3,3-tetraoxo-1lambda6,3lambda6-benzodithiol-2-yl)methanol
CID 134949318
(2-Fluoro-1,1,3,3-tetraoxo-1lambda6,3lambda6-benzodithiol-2-yl)-(3-methylphenyl)methanol
CID 135005069
(1S)-1-(4-bromophenyl)-2,2-difluoro-2-(phenylsulfonimidoyl)ethanol
CID 135070765
(E)-2-(benzenesulfonyl)-1-(4-bromophenyl)-3-ethoxy-4,4,4-trifluorobut-2-en-1-ol
CID 10647858
3-(Benzenesulfonyl)-1-(4-bromophenyl)-2,2,3,3-tetrafluoropropan-1-ol
CID 122232693
2-(Benzenesulfonyl)-1-(4-bromophenyl)-2,2-difluoroethanol
CID 19804795
1-(4-Bromophenyl)-2-[4-(trifluoromethyl)phenyl]sulfinylethanol
CID 58482091
(4-Bromo-2,5-difluorophenyl)-(4-methylsulfonylphenyl)methanol
CID 64212482
(4-Bromo-2,5-difluorophenyl)-(3-methylsulfonylphenyl)methanol
CID 64213868

Frequently Asked Questions

What is the IUPAC name of (4-bromophenyl)-(2-fluoro-1,1,3,3-tetraoxo-1λ6,3λ6-benzodithiol-2-yl)methanol?
The IUPAC name of (4-bromophenyl)-(2-fluoro-1,1,3,3-tetraoxo-1λ6,3λ6-benzodithiol-2-yl)methanol (CID 101473311) is (4-bromophenyl)-(2-fluoro-1,1,3,3-tetraoxo-1λ6,3λ6-benzodithiol-2-yl)methanol.
What is the SMILES notation for (4-bromophenyl)-(2-fluoro-1,1,3,3-tetraoxo-1λ6,3λ6-benzodithiol-2-yl)methanol?
The canonical SMILES for (4-bromophenyl)-(2-fluoro-1,1,3,3-tetraoxo-1λ6,3λ6-benzodithiol-2-yl)methanol is O=S1(=O)c2ccccc2S(=O)(=O)C1(F)C(O)c1ccc(Br)cc1.
What is the InChIKey of (4-bromophenyl)-(2-fluoro-1,1,3,3-tetraoxo-1λ6,3λ6-benzodithiol-2-yl)methanol?
The InChIKey is UGBFZJDRIXLNBZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H10BrFO5S2/c15-10-7-5-9(6-8-10)13(17)14(16)22(18,19)11-3-1-2-4-12(11)23(14,20)21/h1-8,13,17H.
What are the key properties of (4-bromophenyl)-(2-fluoro-1,1,3,3-tetraoxo-1λ6,3λ6-benzodithiol-2-yl)methanol?
(4-bromophenyl)-(2-fluoro-1,1,3,3-tetraoxo-1λ6,3λ6-benzodithiol-2-yl)methanol has a molecular weight of 421.27 g/mol, XLogP of 2.37, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4-bromophenyl)-(2-fluoro-1,1,3,3-tetraoxo-1λ6,3λ6-benzodithiol-2-yl)methanol is sourced from PubChem (CID 101473311), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).