1-(4-chlorophenyl)sulfinyl-4-[ethoxy(propylsulfanyl)phosphoryl]oxybenzene

C17H20ClO4PS2 — CID 12941004

IUPAC1-(4-chlorophenyl)sulfinyl-4-[ethoxy(propylsulfanyl)phosphoryl]oxybenzene
SMILESCCCSP(=O)(OCC)Oc1ccc(S(=O)c2ccc(Cl)cc2)cc1
InChIInChI=1S/C17H20ClO4PS2/c1-3-13-24-23(19,21-4-2)22-15-7-11-17(12-8-15)25(20)16-9-5-14(18)6-10-16/h5-12H,3-4,13H2,1-2H3
InChIKeyCIIWJWDRHUQKRW-UHFFFAOYSA-N
MW418.90 g/mol
LogP6.17
Rot. Bonds9

About 1-(4-chlorophenyl)sulfinyl-4-[ethoxy(propylsulfanyl)phosphoryl]oxybenzene

1-(4-chlorophenyl)sulfinyl-4-[ethoxy(propylsulfanyl)phosphoryl]oxybenzene (PubChem CID 12941004) has the molecular formula C17H20ClO4PS2 and a molecular weight of 418.90 g/mol. Its IUPAC name is 1-(4-chlorophenyl)sulfinyl-4-[ethoxy(propylsulfanyl)phosphoryl]oxybenzene.

Molecular Properties

Compound Name1-(4-chlorophenyl)sulfinyl-4-[ethoxy(propylsulfanyl)phosphoryl]oxybenzene
PubChem CID12941004
Molecular FormulaC17H20ClO4PS2
Molecular Weight418.90 g/mol
Exact Mass418.02
IUPAC Name1-(4-chlorophenyl)sulfinyl-4-[ethoxy(propylsulfanyl)phosphoryl]oxybenzene
SMILESCCCSP(=O)(OCC)Oc1ccc(S(=O)c2ccc(Cl)cc2)cc1
InChIInChI=1S/C17H20ClO4PS2/c1-3-13-24-23(19,21-4-2)22-15-7-11-17(12-8-15)25(20)16-9-5-14(18)6-10-16/h5-12H,3-4,13H2,1-2H3
InChIKeyCIIWJWDRHUQKRW-UHFFFAOYSA-N
XLogP6.17
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500418.90
LogP ≤ 56.17
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

1,4-dichloro-2-[ethoxy(propylsulfanyl)phosphoryl]oxybenzene
CID 21489075
2-(4-chlorophenyl)-2-[ethoxy(propylsulfanyl)phosphoryl]oxyacetonitrile
CID 56976557
1-[4-[ethoxy(propylsulfanyl)phosphoryl]oxyphenyl]-N-methoxyethanimine
CID 88711008
1-[ethoxy(propylsulfanyl)phosphoryl]oxy-2-methoxy-4-methylsulfinylbenzene
CID 12881481
5-[ethoxy(propylsulfanyl)phosphoryl]oxy-1,3-dimethyl-2-methylsulfanylbenzene
CID 21432667
1-bromo-3-chloro-2-[ethoxy(propylsulfanyl)phosphoryl]oxybenzene
CID 155289976
ethyl N-[1-[4-[ethoxy(propylsulfanyl)phosphoryl]oxyphenyl]ethylideneamino]carbamate
CID 88711045
N-[(4-chlorophenyl)methyl]-2-diethoxyphosphorylsulfanylethanamine
CID 71363476
6-chloro-2-[2-[ethoxy(propylsulfanyl)phosphoryl]oxyphenoxy]quinoxaline
CID 13337748
1-chloro-4-(diethoxyphosphorylsulfanylmethylsulfonyl)benzene
CID 572846
2-chloro-1-[2-[(4-chlorophenyl)methylsulfanyl-phenoxyphosphoryl]oxyethyl]-3-[[ethoxy(phenoxy)phosphoryl]sulfanylmethyl]benzene
CID 155056713
diethoxy-(3-methyl-4-methylsulfanylphenoxy)-sulfanylidene-λ5-phosphane;dimethoxy-(3-methyl-4-methylsulfanylphenoxy)-sulfanylidene-λ5-phosphane;[ethoxy(propylsulfanyl)phosphoryl]oxybenzene
CID 87802798

Frequently Asked Questions

What is the IUPAC name of 1-(4-chlorophenyl)sulfinyl-4-[ethoxy(propylsulfanyl)phosphoryl]oxybenzene?
The IUPAC name of 1-(4-chlorophenyl)sulfinyl-4-[ethoxy(propylsulfanyl)phosphoryl]oxybenzene (CID 12941004) is 1-(4-chlorophenyl)sulfinyl-4-[ethoxy(propylsulfanyl)phosphoryl]oxybenzene.
What is the SMILES notation for 1-(4-chlorophenyl)sulfinyl-4-[ethoxy(propylsulfanyl)phosphoryl]oxybenzene?
The canonical SMILES for 1-(4-chlorophenyl)sulfinyl-4-[ethoxy(propylsulfanyl)phosphoryl]oxybenzene is CCCSP(=O)(OCC)Oc1ccc(S(=O)c2ccc(Cl)cc2)cc1.
What is the InChIKey of 1-(4-chlorophenyl)sulfinyl-4-[ethoxy(propylsulfanyl)phosphoryl]oxybenzene?
The InChIKey is CIIWJWDRHUQKRW-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H20ClO4PS2/c1-3-13-24-23(19,21-4-2)22-15-7-11-17(12-8-15)25(20)16-9-5-14(18)6-10-16/h5-12H,3-4,13H2,1-2H3.
What are the key properties of 1-(4-chlorophenyl)sulfinyl-4-[ethoxy(propylsulfanyl)phosphoryl]oxybenzene?
1-(4-chlorophenyl)sulfinyl-4-[ethoxy(propylsulfanyl)phosphoryl]oxybenzene has a molecular weight of 418.90 g/mol, XLogP of 6.17, 9 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-chlorophenyl)sulfinyl-4-[ethoxy(propylsulfanyl)phosphoryl]oxybenzene is sourced from PubChem (CID 12941004), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).