(3-chlorophenyl)-(10,10-dioxophenoxathiin-1-yl)methanol

C19H13ClO4S — CID 11793692

IUPAC(3-chlorophenyl)-(10,10-dioxophenoxathiin-1-yl)methanol
SMILESO=S1(=O)c2ccccc2Oc2cccc(C(O)c3cccc(Cl)c3)c21
InChIInChI=1S/C19H13ClO4S/c20-13-6-3-5-12(11-13)18(21)14-7-4-9-16-19(14)25(22,23)17-10-2-1-8-15(17)24-16/h1-11,18,21H
InChIKeyKVXZWSIVLALKMM-UHFFFAOYSA-N
MW372.83 g/mol
LogP4.36
Rot. Bonds2

About (3-chlorophenyl)-(10,10-dioxophenoxathiin-1-yl)methanol

(3-chlorophenyl)-(10,10-dioxophenoxathiin-1-yl)methanol (PubChem CID 11793692) has the molecular formula C19H13ClO4S and a molecular weight of 372.83 g/mol. Its IUPAC name is (3-chlorophenyl)-(10,10-dioxophenoxathiin-1-yl)methanol.

Molecular Properties

Compound Name(3-chlorophenyl)-(10,10-dioxophenoxathiin-1-yl)methanol
PubChem CID11793692
Molecular FormulaC19H13ClO4S
Molecular Weight372.83 g/mol
Exact Mass372.02
IUPAC Name(3-chlorophenyl)-(10,10-dioxophenoxathiin-1-yl)methanol
SMILESO=S1(=O)c2ccccc2Oc2cccc(C(O)c3cccc(Cl)c3)c21
InChIInChI=1S/C19H13ClO4S/c20-13-6-3-5-12(11-13)18(21)14-7-4-9-16-19(14)25(22,23)17-10-2-1-8-15(17)24-16/h1-11,18,21H
InChIKeyKVXZWSIVLALKMM-UHFFFAOYSA-N
XLogP4.36
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500372.83
LogP ≤ 54.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (3-chlorophenyl)-(10,10-dioxophenoxathiin-1-yl)methanol?
The IUPAC name of (3-chlorophenyl)-(10,10-dioxophenoxathiin-1-yl)methanol (CID 11793692) is (3-chlorophenyl)-(10,10-dioxophenoxathiin-1-yl)methanol.
What is the SMILES notation for (3-chlorophenyl)-(10,10-dioxophenoxathiin-1-yl)methanol?
The canonical SMILES for (3-chlorophenyl)-(10,10-dioxophenoxathiin-1-yl)methanol is O=S1(=O)c2ccccc2Oc2cccc(C(O)c3cccc(Cl)c3)c21.
What is the InChIKey of (3-chlorophenyl)-(10,10-dioxophenoxathiin-1-yl)methanol?
The InChIKey is KVXZWSIVLALKMM-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H13ClO4S/c20-13-6-3-5-12(11-13)18(21)14-7-4-9-16-19(14)25(22,23)17-10-2-1-8-15(17)24-16/h1-11,18,21H.
What are the key properties of (3-chlorophenyl)-(10,10-dioxophenoxathiin-1-yl)methanol?
(3-chlorophenyl)-(10,10-dioxophenoxathiin-1-yl)methanol has a molecular weight of 372.83 g/mol, XLogP of 4.36, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3-chlorophenyl)-(10,10-dioxophenoxathiin-1-yl)methanol is sourced from PubChem (CID 11793692), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).