5-[5-(3,4-dihydroxyphenyl)thiophen-2-yl]-3-iodobenzene-1,2-diol

C16H11IO4S — CID 66546455

IUPAC5-[5-(3,4-dihydroxyphenyl)thiophen-2-yl]-3-iodobenzene-1,2-diol
SMILESOc1ccc(-c2ccc(-c3cc(O)c(O)c(I)c3)s2)cc1O
InChIInChI=1S/C16H11IO4S/c17-10-5-9(7-13(20)16(10)21)15-4-3-14(22-15)8-1-2-11(18)12(19)6-8/h1-7,18-21H
InChIKeyRGFVDLSNFNHUBU-UHFFFAOYSA-N
MW426.23 g/mol
LogP4.51
Rot. Bonds2

About 5-[5-(3,4-dihydroxyphenyl)thiophen-2-yl]-3-iodobenzene-1,2-diol

5-[5-(3,4-dihydroxyphenyl)thiophen-2-yl]-3-iodobenzene-1,2-diol (PubChem CID 66546455) has the molecular formula C16H11IO4S and a molecular weight of 426.23 g/mol. Its IUPAC name is 5-[5-(3,4-dihydroxyphenyl)thiophen-2-yl]-3-iodobenzene-1,2-diol.

Molecular Properties

Compound Name5-[5-(3,4-dihydroxyphenyl)thiophen-2-yl]-3-iodobenzene-1,2-diol
PubChem CID66546455
Molecular FormulaC16H11IO4S
Molecular Weight426.23 g/mol
Exact Mass425.94
IUPAC Name5-[5-(3,4-dihydroxyphenyl)thiophen-2-yl]-3-iodobenzene-1,2-diol
SMILESOc1ccc(-c2ccc(-c3cc(O)c(O)c(I)c3)s2)cc1O
InChIInChI=1S/C16H11IO4S/c17-10-5-9(7-13(20)16(10)21)15-4-3-14(22-15)8-1-2-11(18)12(19)6-8/h1-7,18-21H
InChIKeyRGFVDLSNFNHUBU-UHFFFAOYSA-N
XLogP4.51
TPSA80.92 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500426.23
LogP ≤ 54.51
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

4-[5-(4-Hydroxyphenyl)thiophen-2-yl]phenol
CID 14905189
3-(5-Phenylthiophen-2-yl)phenol
CID 25093384
3-[5-(4-Hydroxyphenyl)-2-thienyl]phenol
CID 25093386
3,3'-Thiene-2,5-diyldiphenol
CID 25093387
4-[4-(3-Hydroxyphenyl)thiophen-2-yl]phenol
CID 25093389
3-[4-(4-Hydroxyphenyl)-2-thienyl]phenol
CID 25093391
3,3'-Thiene-2,4-diyldiphenol
CID 25093392
4-(5-(3-Hydroxyphenyl)thiophen-2-yl)-2-methylphenol
CID 25192475
4-[5-(3-Hydroxyphenyl)-2-thienyl]benzene-1,2-diol
CID 25192476
2-Fluoro-4-(5-(3-hydroxyphenyl)-2-thienyl)phenol
CID 25192477
3-[5-(3-Fluorophenyl)-2-thienyl]phenol
CID 25192480
3-[5-(4-Hydroxyphenyl)-2-thienyl]-5-methylphenol
CID 25192619

Frequently Asked Questions

What is the IUPAC name of 5-[5-(3,4-dihydroxyphenyl)thiophen-2-yl]-3-iodobenzene-1,2-diol?
The IUPAC name of 5-[5-(3,4-dihydroxyphenyl)thiophen-2-yl]-3-iodobenzene-1,2-diol (CID 66546455) is 5-[5-(3,4-dihydroxyphenyl)thiophen-2-yl]-3-iodobenzene-1,2-diol.
What is the SMILES notation for 5-[5-(3,4-dihydroxyphenyl)thiophen-2-yl]-3-iodobenzene-1,2-diol?
The canonical SMILES for 5-[5-(3,4-dihydroxyphenyl)thiophen-2-yl]-3-iodobenzene-1,2-diol is Oc1ccc(-c2ccc(-c3cc(O)c(O)c(I)c3)s2)cc1O.
What is the InChIKey of 5-[5-(3,4-dihydroxyphenyl)thiophen-2-yl]-3-iodobenzene-1,2-diol?
The InChIKey is RGFVDLSNFNHUBU-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H11IO4S/c17-10-5-9(7-13(20)16(10)21)15-4-3-14(22-15)8-1-2-11(18)12(19)6-8/h1-7,18-21H.
What are the key properties of 5-[5-(3,4-dihydroxyphenyl)thiophen-2-yl]-3-iodobenzene-1,2-diol?
5-[5-(3,4-dihydroxyphenyl)thiophen-2-yl]-3-iodobenzene-1,2-diol has a molecular weight of 426.23 g/mol, XLogP of 4.51, 2 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[5-(3,4-dihydroxyphenyl)thiophen-2-yl]-3-iodobenzene-1,2-diol is sourced from PubChem (CID 66546455), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).