9-(4-chlorophenyl)-10-(4-methylphenyl)sulfinylphenanthrene

C27H19ClOS — CID 172559580

IUPAC9-(4-chlorophenyl)-10-(4-methylphenyl)sulfinylphenanthrene
SMILESCc1ccc(S(=O)c2c(-c3ccc(Cl)cc3)c3ccccc3c3ccccc23)cc1
InChIInChI=1S/C27H19ClOS/c1-18-10-16-21(17-11-18)30(29)27-25-9-5-3-7-23(25)22-6-2-4-8-24(22)26(27)19-12-14-20(28)15-13-19/h2-17H,1H3
InChIKeyRBMBGUJQUMJTMG-UHFFFAOYSA-N
MW426.97 g/mol
LogP7.79
Rot. Bonds3

About 9-(4-chlorophenyl)-10-(4-methylphenyl)sulfinylphenanthrene

9-(4-chlorophenyl)-10-(4-methylphenyl)sulfinylphenanthrene (PubChem CID 172559580) has the molecular formula C27H19ClOS and a molecular weight of 426.97 g/mol. Its IUPAC name is 9-(4-chlorophenyl)-10-(4-methylphenyl)sulfinylphenanthrene.

Molecular Properties

Compound Name9-(4-chlorophenyl)-10-(4-methylphenyl)sulfinylphenanthrene
PubChem CID172559580
Molecular FormulaC27H19ClOS
Molecular Weight426.97 g/mol
Exact Mass426.08
IUPAC Name9-(4-chlorophenyl)-10-(4-methylphenyl)sulfinylphenanthrene
SMILESCc1ccc(S(=O)c2c(-c3ccc(Cl)cc3)c3ccccc3c3ccccc23)cc1
InChIInChI=1S/C27H19ClOS/c1-18-10-16-21(17-11-18)30(29)27-25-9-5-3-7-23(25)22-6-2-4-8-24(22)26(27)19-12-14-20(28)15-13-19/h2-17H,1H3
InChIKeyRBMBGUJQUMJTMG-UHFFFAOYSA-N
XLogP7.79
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500426.97
LogP ≤ 57.79
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 9-(4-chlorophenyl)-10-(4-methylphenyl)sulfinylphenanthrene?
The IUPAC name of 9-(4-chlorophenyl)-10-(4-methylphenyl)sulfinylphenanthrene (CID 172559580) is 9-(4-chlorophenyl)-10-(4-methylphenyl)sulfinylphenanthrene.
What is the SMILES notation for 9-(4-chlorophenyl)-10-(4-methylphenyl)sulfinylphenanthrene?
The canonical SMILES for 9-(4-chlorophenyl)-10-(4-methylphenyl)sulfinylphenanthrene is Cc1ccc(S(=O)c2c(-c3ccc(Cl)cc3)c3ccccc3c3ccccc23)cc1.
What is the InChIKey of 9-(4-chlorophenyl)-10-(4-methylphenyl)sulfinylphenanthrene?
The InChIKey is RBMBGUJQUMJTMG-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H19ClOS/c1-18-10-16-21(17-11-18)30(29)27-25-9-5-3-7-23(25)22-6-2-4-8-24(22)26(27)19-12-14-20(28)15-13-19/h2-17H,1H3.
What are the key properties of 9-(4-chlorophenyl)-10-(4-methylphenyl)sulfinylphenanthrene?
9-(4-chlorophenyl)-10-(4-methylphenyl)sulfinylphenanthrene has a molecular weight of 426.97 g/mol, XLogP of 7.79, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 9-(4-chlorophenyl)-10-(4-methylphenyl)sulfinylphenanthrene is sourced from PubChem (CID 172559580), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).