3-[chloro(diphenyl)-λ4-sulfanyl]benzene-1,2-diol

C18H15ClO2S — CID 139595117

IUPAC3-[chloro(diphenyl)-λ4-sulfanyl]benzene-1,2-diol
SMILESOc1cccc(S(Cl)(c2ccccc2)c2ccccc2)c1O
InChIInChI=1S/C18H15ClO2S/c19-22(14-8-3-1-4-9-14,15-10-5-2-6-11-15)17-13-7-12-16(20)18(17)21/h1-13,20-21H
InChIKeyGPXFIRITNVGKMU-UHFFFAOYSA-N
MW330.84 g/mol
LogP5.53
Rot. Bonds3

About 3-[chloro(diphenyl)-λ4-sulfanyl]benzene-1,2-diol

3-[chloro(diphenyl)-λ4-sulfanyl]benzene-1,2-diol (PubChem CID 139595117) has the molecular formula C18H15ClO2S and a molecular weight of 330.84 g/mol. Its IUPAC name is 3-[chloro(diphenyl)-λ4-sulfanyl]benzene-1,2-diol.

Molecular Properties

Compound Name3-[chloro(diphenyl)-λ4-sulfanyl]benzene-1,2-diol
PubChem CID139595117
Molecular FormulaC18H15ClO2S
Molecular Weight330.84 g/mol
Exact Mass330.05
IUPAC Name3-[chloro(diphenyl)-λ4-sulfanyl]benzene-1,2-diol
SMILESOc1cccc(S(Cl)(c2ccccc2)c2ccccc2)c1O
InChIInChI=1S/C18H15ClO2S/c19-22(14-8-3-1-4-9-14,15-10-5-2-6-11-15)17-13-7-12-16(20)18(17)21/h1-13,20-21H
InChIKeyGPXFIRITNVGKMU-UHFFFAOYSA-N
XLogP5.53
TPSA40.46 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500330.84
LogP ≤ 55.53
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'catechol_A(92)', 'substructure': 'N/A'}, {'alert_name': 'catechol', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-[chloro(diphenyl)-λ4-sulfanyl]benzene-1,2-diol?
The IUPAC name of 3-[chloro(diphenyl)-λ4-sulfanyl]benzene-1,2-diol (CID 139595117) is 3-[chloro(diphenyl)-λ4-sulfanyl]benzene-1,2-diol.
What is the SMILES notation for 3-[chloro(diphenyl)-λ4-sulfanyl]benzene-1,2-diol?
The canonical SMILES for 3-[chloro(diphenyl)-λ4-sulfanyl]benzene-1,2-diol is Oc1cccc(S(Cl)(c2ccccc2)c2ccccc2)c1O.
What is the InChIKey of 3-[chloro(diphenyl)-λ4-sulfanyl]benzene-1,2-diol?
The InChIKey is GPXFIRITNVGKMU-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H15ClO2S/c19-22(14-8-3-1-4-9-14,15-10-5-2-6-11-15)17-13-7-12-16(20)18(17)21/h1-13,20-21H.
What are the key properties of 3-[chloro(diphenyl)-λ4-sulfanyl]benzene-1,2-diol?
3-[chloro(diphenyl)-λ4-sulfanyl]benzene-1,2-diol has a molecular weight of 330.84 g/mol, XLogP of 5.53, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[chloro(diphenyl)-λ4-sulfanyl]benzene-1,2-diol is sourced from PubChem (CID 139595117), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).