1-chloro-4-(diethoxyphosphorylsulfanylmethylsulfonyl)benzene

C11H16ClO5PS2 — CID 572846

IUPAC1-chloro-4-(diethoxyphosphorylsulfanylmethylsulfonyl)benzene
SMILESCCOP(=O)(OCC)SCS(=O)(=O)c1ccc(Cl)cc1
InChIInChI=1S/C11H16ClO5PS2/c1-3-16-18(13,17-4-2)19-9-20(14,15)11-7-5-10(12)6-8-11/h5-8H,3-4,9H2,1-2H3
InChIKeyAQORIFUYBMSEHZ-UHFFFAOYSA-N
MW358.81 g/mol
LogP3.99
Rot. Bonds8

About 1-chloro-4-(diethoxyphosphorylsulfanylmethylsulfonyl)benzene

1-chloro-4-(diethoxyphosphorylsulfanylmethylsulfonyl)benzene (PubChem CID 572846) has the molecular formula C11H16ClO5PS2 and a molecular weight of 358.81 g/mol. Its IUPAC name is 1-chloro-4-(diethoxyphosphorylsulfanylmethylsulfonyl)benzene.

Molecular Properties

Compound Name1-chloro-4-(diethoxyphosphorylsulfanylmethylsulfonyl)benzene
PubChem CID572846
Molecular FormulaC11H16ClO5PS2
Molecular Weight358.81 g/mol
Exact Mass357.99
IUPAC Name1-chloro-4-(diethoxyphosphorylsulfanylmethylsulfonyl)benzene
SMILESCCOP(=O)(OCC)SCS(=O)(=O)c1ccc(Cl)cc1
InChIInChI=1S/C11H16ClO5PS2/c1-3-16-18(13,17-4-2)19-9-20(14,15)11-7-5-10(12)6-8-11/h5-8H,3-4,9H2,1-2H3
InChIKeyAQORIFUYBMSEHZ-UHFFFAOYSA-N
XLogP3.99
TPSA69.67 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.81
LogP ≤ 53.99
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-chloro-4-(diethoxyphosphorylsulfanylmethylsulfonyl)benzene?
The IUPAC name of 1-chloro-4-(diethoxyphosphorylsulfanylmethylsulfonyl)benzene (CID 572846) is 1-chloro-4-(diethoxyphosphorylsulfanylmethylsulfonyl)benzene.
What is the SMILES notation for 1-chloro-4-(diethoxyphosphorylsulfanylmethylsulfonyl)benzene?
The canonical SMILES for 1-chloro-4-(diethoxyphosphorylsulfanylmethylsulfonyl)benzene is CCOP(=O)(OCC)SCS(=O)(=O)c1ccc(Cl)cc1.
What is the InChIKey of 1-chloro-4-(diethoxyphosphorylsulfanylmethylsulfonyl)benzene?
The InChIKey is AQORIFUYBMSEHZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H16ClO5PS2/c1-3-16-18(13,17-4-2)19-9-20(14,15)11-7-5-10(12)6-8-11/h5-8H,3-4,9H2,1-2H3.
What are the key properties of 1-chloro-4-(diethoxyphosphorylsulfanylmethylsulfonyl)benzene?
1-chloro-4-(diethoxyphosphorylsulfanylmethylsulfonyl)benzene has a molecular weight of 358.81 g/mol, XLogP of 3.99, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-chloro-4-(diethoxyphosphorylsulfanylmethylsulfonyl)benzene is sourced from PubChem (CID 572846), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).