3-(4-methylphenyl)sulfonyl-2-phenyl-1,3,2lambda5-oxazaphosphinane 2-oxide

C16H18NO4PS — CID 11674712

IUPAC3-(4-methylphenyl)sulfonyl-2-phenyl-1,3,2lambda5-oxazaphosphinane 2-oxide
SMILESCc1ccc(S(=O)(=O)N2CCCOP2(=O)c2ccccc2)cc1
InChIInChI=1S/C16H18NO4PS/c1-14-8-10-16(11-9-14)23(19,20)17-12-5-13-21-22(17,18)15-6-3-2-4-7-15/h2-4,6-11H,5,12-13H2,1H3
InChIKeyIRFBHNVTCWUKCQ-UHFFFAOYSA-N
MW351.36 g/mol
LogP2.92
Rot. Bonds3

About 3-(4-methylphenyl)sulfonyl-2-phenyl-1,3,2lambda5-oxazaphosphinane 2-oxide

3-(4-methylphenyl)sulfonyl-2-phenyl-1,3,2lambda5-oxazaphosphinane 2-oxide (PubChem CID 11674712) has the molecular formula C16H18NO4PS and a molecular weight of 351.36 g/mol. Its IUPAC name is 3-(4-methylphenyl)sulfonyl-2-phenyl-1,3,2lambda5-oxazaphosphinane 2-oxide.

Molecular Properties

Compound Name3-(4-methylphenyl)sulfonyl-2-phenyl-1,3,2lambda5-oxazaphosphinane 2-oxide
PubChem CID11674712
Molecular FormulaC16H18NO4PS
Molecular Weight351.36 g/mol
Exact Mass351.07
IUPAC Name3-(4-methylphenyl)sulfonyl-2-phenyl-1,3,2lambda5-oxazaphosphinane 2-oxide
SMILESCc1ccc(S(=O)(=O)N2CCCOP2(=O)c2ccccc2)cc1
InChIInChI=1S/C16H18NO4PS/c1-14-8-10-16(11-9-14)23(19,20)17-12-5-13-21-22(17,18)15-6-3-2-4-7-15/h2-4,6-11H,5,12-13H2,1H3
InChIKeyIRFBHNVTCWUKCQ-UHFFFAOYSA-N
XLogP2.92
TPSA63.68 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.36
LogP ≤ 52.92
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

4-methyl-3-(4-methylphenyl)sulfonyl-2,5-diphenyl-1,3,2λ5-oxazaphospholidine 2-oxide
CID 90152202
3-(4-methylphenyl)sulfonyl-2-phenyl-1,3-oxazinane
CID 46707965
2-methyl-3-(4-methylphenyl)sulfonyl-1,3-oxazinane
CID 110739862
(4aS,8aS)-5,8-bis-(4-methylphenyl)sulfonyl-2,3,4a,6,7,8a-hexahydro-[1,4]dioxino[2,3-b]pyrazine
CID 6979389
(3R)-4-(4-methylphenyl)sulfonyl-3-phenylmorpholine
CID 102484859
4,7-bis-(4-methylphenyl)sulfonyl-1,4,7-oxadiazecane
CID 13148160
4,10-bis-(4-methylphenyl)sulfonyl-1,7-dioxa-4,10-diazacyclododecane
CID 1101145
1-(4-methylphenyl)sulfonyl-7-phenyl-2,3,4,7-tetrahydroazepine
CID 101056783
(7aR,11aR)-1,7-bis-(4-methylphenyl)sulfonyl-2,3,5,6,7a,8,9,10,11,11a-decahydrobenzo[e][1,4,7]oxadiazonine
CID 101249935
(2S)-1-(4-methylphenyl)sulfonyl-2-phenylazetidine
CID 16731480
4-(4-methylphenyl)sulfonyl-3-[(E)-2-phenylethenyl]morpholine
CID 162411653
1-(4-methylphenyl)sulfonyl-azacycloundecane
CID 12715310

Frequently Asked Questions

What is the IUPAC name of 3-(4-methylphenyl)sulfonyl-2-phenyl-1,3,2lambda5-oxazaphosphinane 2-oxide?
The IUPAC name of 3-(4-methylphenyl)sulfonyl-2-phenyl-1,3,2lambda5-oxazaphosphinane 2-oxide (CID 11674712) is 3-(4-methylphenyl)sulfonyl-2-phenyl-1,3,2lambda5-oxazaphosphinane 2-oxide.
What is the SMILES notation for 3-(4-methylphenyl)sulfonyl-2-phenyl-1,3,2lambda5-oxazaphosphinane 2-oxide?
The canonical SMILES for 3-(4-methylphenyl)sulfonyl-2-phenyl-1,3,2lambda5-oxazaphosphinane 2-oxide is Cc1ccc(S(=O)(=O)N2CCCOP2(=O)c2ccccc2)cc1.
What is the InChIKey of 3-(4-methylphenyl)sulfonyl-2-phenyl-1,3,2lambda5-oxazaphosphinane 2-oxide?
The InChIKey is IRFBHNVTCWUKCQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18NO4PS/c1-14-8-10-16(11-9-14)23(19,20)17-12-5-13-21-22(17,18)15-6-3-2-4-7-15/h2-4,6-11H,5,12-13H2,1H3.
What are the key properties of 3-(4-methylphenyl)sulfonyl-2-phenyl-1,3,2lambda5-oxazaphosphinane 2-oxide?
3-(4-methylphenyl)sulfonyl-2-phenyl-1,3,2lambda5-oxazaphosphinane 2-oxide has a molecular weight of 351.36 g/mol, XLogP of 2.92, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-methylphenyl)sulfonyl-2-phenyl-1,3,2lambda5-oxazaphosphinane 2-oxide is sourced from PubChem (CID 11674712), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).