3-chloro-4-[4-(2-chloro-4-hydroxyphenyl)-1,1-dioxothiophen-3-yl]phenol

C16H10Cl2O4S — CID 118988380

IUPAC3-chloro-4-[4-(2-chloro-4-hydroxyphenyl)-1,1-dioxothiophen-3-yl]phenol
SMILESO=S1(=O)C=C(c2ccc(O)cc2Cl)C(c2ccc(O)cc2Cl)=C1
InChIInChI=1S/C16H10Cl2O4S/c17-15-5-9(19)1-3-11(15)13-7-23(21,22)8-14(13)12-4-2-10(20)6-16(12)18/h1-8,19-20H
InChIKeyYAJJGZGGQSGJNJ-UHFFFAOYSA-N
MW369.23 g/mol
LogP4.22
Rot. Bonds2

About 3-chloro-4-[4-(2-chloro-4-hydroxyphenyl)-1,1-dioxothiophen-3-yl]phenol

3-chloro-4-[4-(2-chloro-4-hydroxyphenyl)-1,1-dioxothiophen-3-yl]phenol (PubChem CID 118988380) has the molecular formula C16H10Cl2O4S and a molecular weight of 369.23 g/mol. Its IUPAC name is 3-chloro-4-[4-(2-chloro-4-hydroxyphenyl)-1,1-dioxothiophen-3-yl]phenol.

Molecular Properties

Compound Name3-chloro-4-[4-(2-chloro-4-hydroxyphenyl)-1,1-dioxothiophen-3-yl]phenol
PubChem CID118988380
Molecular FormulaC16H10Cl2O4S
Molecular Weight369.23 g/mol
Exact Mass367.97
IUPAC Name3-chloro-4-[4-(2-chloro-4-hydroxyphenyl)-1,1-dioxothiophen-3-yl]phenol
SMILESO=S1(=O)C=C(c2ccc(O)cc2Cl)C(c2ccc(O)cc2Cl)=C1
InChIInChI=1S/C16H10Cl2O4S/c17-15-5-9(19)1-3-11(15)13-7-23(21,22)8-14(13)12-4-2-10(20)6-16(12)18/h1-8,19-20H
InChIKeyYAJJGZGGQSGJNJ-UHFFFAOYSA-N
XLogP4.22
TPSA74.60 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500369.23
LogP ≤ 54.22
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-chloro-4-[4-(2-chloro-4-hydroxyphenyl)-1,1-dioxothiophen-3-yl]phenol?
The IUPAC name of 3-chloro-4-[4-(2-chloro-4-hydroxyphenyl)-1,1-dioxothiophen-3-yl]phenol (CID 118988380) is 3-chloro-4-[4-(2-chloro-4-hydroxyphenyl)-1,1-dioxothiophen-3-yl]phenol.
What is the SMILES notation for 3-chloro-4-[4-(2-chloro-4-hydroxyphenyl)-1,1-dioxothiophen-3-yl]phenol?
The canonical SMILES for 3-chloro-4-[4-(2-chloro-4-hydroxyphenyl)-1,1-dioxothiophen-3-yl]phenol is O=S1(=O)C=C(c2ccc(O)cc2Cl)C(c2ccc(O)cc2Cl)=C1.
What is the InChIKey of 3-chloro-4-[4-(2-chloro-4-hydroxyphenyl)-1,1-dioxothiophen-3-yl]phenol?
The InChIKey is YAJJGZGGQSGJNJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H10Cl2O4S/c17-15-5-9(19)1-3-11(15)13-7-23(21,22)8-14(13)12-4-2-10(20)6-16(12)18/h1-8,19-20H.
What are the key properties of 3-chloro-4-[4-(2-chloro-4-hydroxyphenyl)-1,1-dioxothiophen-3-yl]phenol?
3-chloro-4-[4-(2-chloro-4-hydroxyphenyl)-1,1-dioxothiophen-3-yl]phenol has a molecular weight of 369.23 g/mol, XLogP of 4.22, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-4-[4-(2-chloro-4-hydroxyphenyl)-1,1-dioxothiophen-3-yl]phenol is sourced from PubChem (CID 118988380), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).