6-bromo-2,3-bis(4-methoxyphenyl)-2-sulfanylidene-4H-1,3,2λ5-benzoxazaphosphinine

C21H19BrNO3PS — CID 24764073

IUPAC6-bromo-2,3-bis(4-methoxyphenyl)-2-sulfanylidene-4H-1,3,2λ5-benzoxazaphosphinine
SMILESCOc1ccc(N2Cc3cc(Br)ccc3OP2(=S)c2ccc(OC)cc2)cc1
InChIInChI=1S/C21H19BrNO3PS/c1-24-18-6-4-17(5-7-18)23-14-15-13-16(22)3-12-21(15)26-27(23,28)20-10-8-19(25-2)9-11-20/h3-13H,14H2,1-2H3
InChIKeyVZMWTSPVHRTAMX-UHFFFAOYSA-N
MW476.33 g/mol
LogP5.50
Rot. Bonds4

About 6-bromo-2,3-bis(4-methoxyphenyl)-2-sulfanylidene-4H-1,3,2λ5-benzoxazaphosphinine

6-bromo-2,3-bis(4-methoxyphenyl)-2-sulfanylidene-4H-1,3,2λ5-benzoxazaphosphinine (PubChem CID 24764073) has the molecular formula C21H19BrNO3PS and a molecular weight of 476.33 g/mol. Its IUPAC name is 6-bromo-2,3-bis(4-methoxyphenyl)-2-sulfanylidene-4H-1,3,2λ5-benzoxazaphosphinine.

Molecular Properties

Compound Name6-bromo-2,3-bis(4-methoxyphenyl)-2-sulfanylidene-4H-1,3,2λ5-benzoxazaphosphinine
PubChem CID24764073
Molecular FormulaC21H19BrNO3PS
Molecular Weight476.33 g/mol
Exact Mass475.00
IUPAC Name6-bromo-2,3-bis(4-methoxyphenyl)-2-sulfanylidene-4H-1,3,2λ5-benzoxazaphosphinine
SMILESCOc1ccc(N2Cc3cc(Br)ccc3OP2(=S)c2ccc(OC)cc2)cc1
InChIInChI=1S/C21H19BrNO3PS/c1-24-18-6-4-17(5-7-18)23-14-15-13-16(22)3-12-21(15)26-27(23,28)20-10-8-19(25-2)9-11-20/h3-13H,14H2,1-2H3
InChIKeyVZMWTSPVHRTAMX-UHFFFAOYSA-N
XLogP5.50
TPSA30.93 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500476.33
LogP ≤ 55.50
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 6-bromo-2,3-bis(4-methoxyphenyl)-2-sulfanylidene-4H-1,3,2λ5-benzoxazaphosphinine?
The IUPAC name of 6-bromo-2,3-bis(4-methoxyphenyl)-2-sulfanylidene-4H-1,3,2λ5-benzoxazaphosphinine (CID 24764073) is 6-bromo-2,3-bis(4-methoxyphenyl)-2-sulfanylidene-4H-1,3,2λ5-benzoxazaphosphinine.
What is the SMILES notation for 6-bromo-2,3-bis(4-methoxyphenyl)-2-sulfanylidene-4H-1,3,2λ5-benzoxazaphosphinine?
The canonical SMILES for 6-bromo-2,3-bis(4-methoxyphenyl)-2-sulfanylidene-4H-1,3,2λ5-benzoxazaphosphinine is COc1ccc(N2Cc3cc(Br)ccc3OP2(=S)c2ccc(OC)cc2)cc1.
What is the InChIKey of 6-bromo-2,3-bis(4-methoxyphenyl)-2-sulfanylidene-4H-1,3,2λ5-benzoxazaphosphinine?
The InChIKey is VZMWTSPVHRTAMX-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19BrNO3PS/c1-24-18-6-4-17(5-7-18)23-14-15-13-16(22)3-12-21(15)26-27(23,28)20-10-8-19(25-2)9-11-20/h3-13H,14H2,1-2H3.
What are the key properties of 6-bromo-2,3-bis(4-methoxyphenyl)-2-sulfanylidene-4H-1,3,2λ5-benzoxazaphosphinine?
6-bromo-2,3-bis(4-methoxyphenyl)-2-sulfanylidene-4H-1,3,2λ5-benzoxazaphosphinine has a molecular weight of 476.33 g/mol, XLogP of 5.50, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-bromo-2,3-bis(4-methoxyphenyl)-2-sulfanylidene-4H-1,3,2λ5-benzoxazaphosphinine is sourced from PubChem (CID 24764073), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).