[4-[4-(cyclopropylmethylsulfonyl)phenoxy]phenyl]methylphosphonic acid

C17H19O6PS — CID 71274721

IUPAC[4-[4-(cyclopropylmethylsulfonyl)phenoxy]phenyl]methylphosphonic acid
SMILESO=P(O)(O)Cc1ccc(Oc2ccc(S(=O)(=O)CC3CC3)cc2)cc1
InChIInChI=1S/C17H19O6PS/c18-24(19,20)11-13-3-5-15(6-4-13)23-16-7-9-17(10-8-16)25(21,22)12-14-1-2-14/h3-10,14H,1-2,11-12H2,(H2,18,19,20)
InChIKeySWUFYLRNBNIPCN-UHFFFAOYSA-N
MW382.37 g/mol
LogP3.34
Rot. Bonds7

About [4-[4-(cyclopropylmethylsulfonyl)phenoxy]phenyl]methylphosphonic acid

[4-[4-(cyclopropylmethylsulfonyl)phenoxy]phenyl]methylphosphonic acid (PubChem CID 71274721) has the molecular formula C17H19O6PS and a molecular weight of 382.37 g/mol. Its IUPAC name is [4-[4-(cyclopropylmethylsulfonyl)phenoxy]phenyl]methylphosphonic acid.

Molecular Properties

Compound Name[4-[4-(cyclopropylmethylsulfonyl)phenoxy]phenyl]methylphosphonic acid
PubChem CID71274721
Molecular FormulaC17H19O6PS
Molecular Weight382.37 g/mol
Exact Mass382.06
IUPAC Name[4-[4-(cyclopropylmethylsulfonyl)phenoxy]phenyl]methylphosphonic acid
SMILESO=P(O)(O)Cc1ccc(Oc2ccc(S(=O)(=O)CC3CC3)cc2)cc1
InChIInChI=1S/C17H19O6PS/c18-24(19,20)11-13-3-5-15(6-4-13)23-16-7-9-17(10-8-16)25(21,22)12-14-1-2-14/h3-10,14H,1-2,11-12H2,(H2,18,19,20)
InChIKeySWUFYLRNBNIPCN-UHFFFAOYSA-N
XLogP3.34
TPSA100.90 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.37
LogP ≤ 53.34
H-Bond Donors ≤ 52
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 [4-[4-(cyclopropylmethylsulfonyl)phenoxy]phenyl]methylphosphonic acid?
The IUPAC name of [4-[4-(cyclopropylmethylsulfonyl)phenoxy]phenyl]methylphosphonic acid (CID 71274721) is [4-[4-(cyclopropylmethylsulfonyl)phenoxy]phenyl]methylphosphonic acid.
What is the SMILES notation for [4-[4-(cyclopropylmethylsulfonyl)phenoxy]phenyl]methylphosphonic acid?
The canonical SMILES for [4-[4-(cyclopropylmethylsulfonyl)phenoxy]phenyl]methylphosphonic acid is O=P(O)(O)Cc1ccc(Oc2ccc(S(=O)(=O)CC3CC3)cc2)cc1.
What is the InChIKey of [4-[4-(cyclopropylmethylsulfonyl)phenoxy]phenyl]methylphosphonic acid?
The InChIKey is SWUFYLRNBNIPCN-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H19O6PS/c18-24(19,20)11-13-3-5-15(6-4-13)23-16-7-9-17(10-8-16)25(21,22)12-14-1-2-14/h3-10,14H,1-2,11-12H2,(H2,18,19,20).
What are the key properties of [4-[4-(cyclopropylmethylsulfonyl)phenoxy]phenyl]methylphosphonic acid?
[4-[4-(cyclopropylmethylsulfonyl)phenoxy]phenyl]methylphosphonic acid has a molecular weight of 382.37 g/mol, XLogP of 3.34, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[4-(cyclopropylmethylsulfonyl)phenoxy]phenyl]methylphosphonic acid is sourced from PubChem (CID 71274721), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).