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

C14H10ClFO5S2 — CID 45276053

IUPAC(3-chlorophenyl)-(2-fluoro-1,1,3,3-tetraoxo-1λ6,3λ6-benzodithiol-2-yl)methanol
SMILESO=S1(=O)c2ccccc2S(=O)(=O)C1(F)C(O)c1cccc(Cl)c1
InChIInChI=1S/C14H10ClFO5S2/c15-10-5-3-4-9(8-10)13(17)14(16)22(18,19)11-6-1-2-7-12(11)23(14,20)21/h1-8,13,17H
InChIKeyCUHNJAANVLCQFT-UHFFFAOYSA-N
MW376.81 g/mol
LogP2.26
Rot. Bonds2

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

(3-chlorophenyl)-(2-fluoro-1,1,3,3-tetraoxo-1λ6,3λ6-benzodithiol-2-yl)methanol (PubChem CID 45276053) has the molecular formula C14H10ClFO5S2 and a molecular weight of 376.81 g/mol. Its IUPAC name is (3-chlorophenyl)-(2-fluoro-1,1,3,3-tetraoxo-1λ6,3λ6-benzodithiol-2-yl)methanol.

Molecular Properties

Compound Name(3-chlorophenyl)-(2-fluoro-1,1,3,3-tetraoxo-1λ6,3λ6-benzodithiol-2-yl)methanol
PubChem CID45276053
Molecular FormulaC14H10ClFO5S2
Molecular Weight376.81 g/mol
Exact Mass375.96
IUPAC Name(3-chlorophenyl)-(2-fluoro-1,1,3,3-tetraoxo-1λ6,3λ6-benzodithiol-2-yl)methanol
SMILESO=S1(=O)c2ccccc2S(=O)(=O)C1(F)C(O)c1cccc(Cl)c1
InChIInChI=1S/C14H10ClFO5S2/c15-10-5-3-4-9(8-10)13(17)14(16)22(18,19)11-6-1-2-7-12(11)23(14,20)21/h1-8,13,17H
InChIKeyCUHNJAANVLCQFT-UHFFFAOYSA-N
XLogP2.26
TPSA88.51 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500376.81
LogP ≤ 52.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (3-chlorophenyl)-(2-fluoro-1,1,3,3-tetraoxo-1λ6,3λ6-benzodithiol-2-yl)methanol?
The IUPAC name of (3-chlorophenyl)-(2-fluoro-1,1,3,3-tetraoxo-1λ6,3λ6-benzodithiol-2-yl)methanol (CID 45276053) is (3-chlorophenyl)-(2-fluoro-1,1,3,3-tetraoxo-1λ6,3λ6-benzodithiol-2-yl)methanol.
What is the SMILES notation for (3-chlorophenyl)-(2-fluoro-1,1,3,3-tetraoxo-1λ6,3λ6-benzodithiol-2-yl)methanol?
The canonical SMILES for (3-chlorophenyl)-(2-fluoro-1,1,3,3-tetraoxo-1λ6,3λ6-benzodithiol-2-yl)methanol is O=S1(=O)c2ccccc2S(=O)(=O)C1(F)C(O)c1cccc(Cl)c1.
What is the InChIKey of (3-chlorophenyl)-(2-fluoro-1,1,3,3-tetraoxo-1λ6,3λ6-benzodithiol-2-yl)methanol?
The InChIKey is CUHNJAANVLCQFT-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H10ClFO5S2/c15-10-5-3-4-9(8-10)13(17)14(16)22(18,19)11-6-1-2-7-12(11)23(14,20)21/h1-8,13,17H.
What are the key properties of (3-chlorophenyl)-(2-fluoro-1,1,3,3-tetraoxo-1λ6,3λ6-benzodithiol-2-yl)methanol?
(3-chlorophenyl)-(2-fluoro-1,1,3,3-tetraoxo-1λ6,3λ6-benzodithiol-2-yl)methanol has a molecular weight of 376.81 g/mol, XLogP of 2.26, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3-chlorophenyl)-(2-fluoro-1,1,3,3-tetraoxo-1λ6,3λ6-benzodithiol-2-yl)methanol is sourced from PubChem (CID 45276053), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).