6-hydroxy-7-(4-methylphenyl)sulfonylbenzo[d][1,3,2]benzoxazaphosphepine 6-oxide

C19H16NO5PS — CID 58900608

IUPAC6-hydroxy-7-(4-methylphenyl)sulfonylbenzo[d][1,3,2]benzoxazaphosphepine 6-oxide
SMILESCc1ccc(S(=O)(=O)N2c3ccccc3-c3ccccc3OP2(=O)O)cc1
InChIInChI=1S/C19H16NO5PS/c1-14-10-12-15(13-11-14)27(23,24)20-18-8-4-2-6-16(18)17-7-3-5-9-19(17)25-26(20,21)22/h2-13H,1H3,(H,21,22)
InChIKeyJEEAKVNOTXAPTI-UHFFFAOYSA-N
MW401.38 g/mol
LogP4.35
Rot. Bonds2

About 6-hydroxy-7-(4-methylphenyl)sulfonylbenzo[d][1,3,2]benzoxazaphosphepine 6-oxide

6-hydroxy-7-(4-methylphenyl)sulfonylbenzo[d][1,3,2]benzoxazaphosphepine 6-oxide (PubChem CID 58900608) has the molecular formula C19H16NO5PS and a molecular weight of 401.38 g/mol. Its IUPAC name is 6-hydroxy-7-(4-methylphenyl)sulfonylbenzo[d][1,3,2]benzoxazaphosphepine 6-oxide.

Molecular Properties

Compound Name6-hydroxy-7-(4-methylphenyl)sulfonylbenzo[d][1,3,2]benzoxazaphosphepine 6-oxide
PubChem CID58900608
Molecular FormulaC19H16NO5PS
Molecular Weight401.38 g/mol
Exact Mass401.05
IUPAC Name6-hydroxy-7-(4-methylphenyl)sulfonylbenzo[d][1,3,2]benzoxazaphosphepine 6-oxide
SMILESCc1ccc(S(=O)(=O)N2c3ccccc3-c3ccccc3OP2(=O)O)cc1
InChIInChI=1S/C19H16NO5PS/c1-14-10-12-15(13-11-14)27(23,24)20-18-8-4-2-6-16(18)17-7-3-5-9-19(17)25-26(20,21)22/h2-13H,1H3,(H,21,22)
InChIKeyJEEAKVNOTXAPTI-UHFFFAOYSA-N
XLogP4.35
TPSA83.91 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.38
LogP ≤ 54.35
H-Bond Donors ≤ 51
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-hydroxy-7-(4-methylphenyl)sulfonylbenzo[d][1,3,2]benzoxazaphosphepine 6-oxide?
The IUPAC name of 6-hydroxy-7-(4-methylphenyl)sulfonylbenzo[d][1,3,2]benzoxazaphosphepine 6-oxide (CID 58900608) is 6-hydroxy-7-(4-methylphenyl)sulfonylbenzo[d][1,3,2]benzoxazaphosphepine 6-oxide.
What is the SMILES notation for 6-hydroxy-7-(4-methylphenyl)sulfonylbenzo[d][1,3,2]benzoxazaphosphepine 6-oxide?
The canonical SMILES for 6-hydroxy-7-(4-methylphenyl)sulfonylbenzo[d][1,3,2]benzoxazaphosphepine 6-oxide is Cc1ccc(S(=O)(=O)N2c3ccccc3-c3ccccc3OP2(=O)O)cc1.
What is the InChIKey of 6-hydroxy-7-(4-methylphenyl)sulfonylbenzo[d][1,3,2]benzoxazaphosphepine 6-oxide?
The InChIKey is JEEAKVNOTXAPTI-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H16NO5PS/c1-14-10-12-15(13-11-14)27(23,24)20-18-8-4-2-6-16(18)17-7-3-5-9-19(17)25-26(20,21)22/h2-13H,1H3,(H,21,22).
What are the key properties of 6-hydroxy-7-(4-methylphenyl)sulfonylbenzo[d][1,3,2]benzoxazaphosphepine 6-oxide?
6-hydroxy-7-(4-methylphenyl)sulfonylbenzo[d][1,3,2]benzoxazaphosphepine 6-oxide has a molecular weight of 401.38 g/mol, XLogP of 4.35, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-hydroxy-7-(4-methylphenyl)sulfonylbenzo[d][1,3,2]benzoxazaphosphepine 6-oxide is sourced from PubChem (CID 58900608), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).