6,10-diiodophenanthrene-3-sulfonate

C14H7I2O3S- — CID 177131226

IUPAC6,10-diiodophenanthrene-3-sulfonate
SMILESO=S(=O)([O-])c1ccc2c(I)cc3ccc(I)cc3c2c1
InChIInChI=1S/C14H8I2O3S/c15-9-2-1-8-5-14(16)11-4-3-10(20(17,18)19)7-13(11)12(8)6-9/h1-7H,(H,17,18,19)/p-1
InChIKeyAIQPGVZXNJADLI-UHFFFAOYSA-M
MW509.08 g/mol
LogP4.11
Rot. Bonds1

About 6,10-diiodophenanthrene-3-sulfonate

6,10-diiodophenanthrene-3-sulfonate (PubChem CID 177131226) has the molecular formula C14H7I2O3S- and a molecular weight of 509.08 g/mol. Its IUPAC name is 6,10-diiodophenanthrene-3-sulfonate.

Molecular Properties

Compound Name6,10-diiodophenanthrene-3-sulfonate
PubChem CID177131226
Molecular FormulaC14H7I2O3S-
Molecular Weight509.08 g/mol
Exact Mass508.82
IUPAC Name6,10-diiodophenanthrene-3-sulfonate
SMILESO=S(=O)([O-])c1ccc2c(I)cc3ccc(I)cc3c2c1
InChIInChI=1S/C14H8I2O3S/c15-9-2-1-8-5-14(16)11-4-3-10(20(17,18)19)7-13(11)12(8)6-9/h1-7H,(H,17,18,19)/p-1
InChIKeyAIQPGVZXNJADLI-UHFFFAOYSA-M
XLogP4.11
TPSA57.20 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms20
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500509.08
LogP ≤ 54.11
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Related Compounds

6,7-diiodonaphthalene-2-sulfonate
CID 177131444
disodium;6-iodonaphthalene-1,3-disulfonate
CID 25229433
silver 3-iodobenzenesulfonate
CID 139842142
aluminum tris(3-iodobenzenesulfonate)
CID 22604124
strontium bis(3-iodobenzenesulfonate)
CID 139842237
indium(3+);tris(4-iodobenzenesulfonate)
CID 22604169
4-(2,4,6-triiodophenoxy)carbonylbenzenesulfonate
CID 171055412
sodium 9,10-dichloroanthracene-2-sulfonate
CID 23667874
5-aminonaphthalene-2-sulfonate
CID 6994087
disodium;naphthalene-1,6-disulfonate
CID 45358177
sodium 4-hydroxy-3-iodobenzenesulfonate
CID 23688282
7-iodo-3-methylnaphthalene-1-sulfonic acid
CID 90369019

Frequently Asked Questions

What is the IUPAC name of 6,10-diiodophenanthrene-3-sulfonate?
The IUPAC name of 6,10-diiodophenanthrene-3-sulfonate (CID 177131226) is 6,10-diiodophenanthrene-3-sulfonate.
What is the SMILES notation for 6,10-diiodophenanthrene-3-sulfonate?
The canonical SMILES for 6,10-diiodophenanthrene-3-sulfonate is O=S(=O)([O-])c1ccc2c(I)cc3ccc(I)cc3c2c1.
What is the InChIKey of 6,10-diiodophenanthrene-3-sulfonate?
The InChIKey is AIQPGVZXNJADLI-UHFFFAOYSA-M. The full InChI is InChI=1S/C14H8I2O3S/c15-9-2-1-8-5-14(16)11-4-3-10(20(17,18)19)7-13(11)12(8)6-9/h1-7H,(H,17,18,19)/p-1.
What are the key properties of 6,10-diiodophenanthrene-3-sulfonate?
6,10-diiodophenanthrene-3-sulfonate has a molecular weight of 509.08 g/mol, XLogP of 4.11, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6,10-diiodophenanthrene-3-sulfonate is sourced from PubChem (CID 177131226), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).