[2-chloro-5-(1-chloro-3'-methylspiro[adamantane-4,4'-dioxetane]-3'-yl)phenoxy]-methylphosphinate

C19H22Cl2O5P- — CID 90906088

IUPAC[2-chloro-5-(1-chloro-3'-methylspiro[adamantane-4,4'-dioxetane]-3'-yl)phenoxy]-methylphosphinate
SMILESCC1(c2ccc(Cl)c(OP(C)(=O)[O-])c2)OOC12C1CC3CC2CC(Cl)(C3)C1
InChIInChI=1S/C19H23Cl2O5P/c1-17(12-3-4-15(20)16(7-12)24-27(2,22)23)19(26-25-17)13-5-11-6-14(19)10-18(21,8-11)9-13/h3-4,7,11,13-14H,5-6,8-10H2,1-2H3,(H,22,23)/p-1
InChIKeySESSPOQVYCRDTQ-UHFFFAOYSA-M
MW432.26 g/mol
LogP4.64
Rot. Bonds3

About [2-chloro-5-(1-chloro-3'-methylspiro[adamantane-4,4'-dioxetane]-3'-yl)phenoxy]-methylphosphinate

[2-chloro-5-(1-chloro-3'-methylspiro[adamantane-4,4'-dioxetane]-3'-yl)phenoxy]-methylphosphinate (PubChem CID 90906088) has the molecular formula C19H22Cl2O5P- and a molecular weight of 432.26 g/mol. Its IUPAC name is [2-chloro-5-(1-chloro-3'-methylspiro[adamantane-4,4'-dioxetane]-3'-yl)phenoxy]-methylphosphinate.

Molecular Properties

Compound Name[2-chloro-5-(1-chloro-3'-methylspiro[adamantane-4,4'-dioxetane]-3'-yl)phenoxy]-methylphosphinate
PubChem CID90906088
Molecular FormulaC19H22Cl2O5P-
Molecular Weight432.26 g/mol
Exact Mass431.06
IUPAC Name[2-chloro-5-(1-chloro-3'-methylspiro[adamantane-4,4'-dioxetane]-3'-yl)phenoxy]-methylphosphinate
SMILESCC1(c2ccc(Cl)c(OP(C)(=O)[O-])c2)OOC12C1CC3CC2CC(Cl)(C3)C1
InChIInChI=1S/C19H23Cl2O5P/c1-17(12-3-4-15(20)16(7-12)24-27(2,22)23)19(26-25-17)13-5-11-6-14(19)10-18(21,8-11)9-13/h3-4,7,11,13-14H,5-6,8-10H2,1-2H3,(H,22,23)/p-1
InChIKeySESSPOQVYCRDTQ-UHFFFAOYSA-M
XLogP4.64
TPSA67.82 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500432.26
LogP ≤ 54.64
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [2-chloro-5-(1-chloro-3'-methylspiro[adamantane-4,4'-dioxetane]-3'-yl)phenoxy]-methylphosphinate?
The IUPAC name of [2-chloro-5-(1-chloro-3'-methylspiro[adamantane-4,4'-dioxetane]-3'-yl)phenoxy]-methylphosphinate (CID 90906088) is [2-chloro-5-(1-chloro-3'-methylspiro[adamantane-4,4'-dioxetane]-3'-yl)phenoxy]-methylphosphinate.
What is the SMILES notation for [2-chloro-5-(1-chloro-3'-methylspiro[adamantane-4,4'-dioxetane]-3'-yl)phenoxy]-methylphosphinate?
The canonical SMILES for [2-chloro-5-(1-chloro-3'-methylspiro[adamantane-4,4'-dioxetane]-3'-yl)phenoxy]-methylphosphinate is CC1(c2ccc(Cl)c(OP(C)(=O)[O-])c2)OOC12C1CC3CC2CC(Cl)(C3)C1.
What is the InChIKey of [2-chloro-5-(1-chloro-3'-methylspiro[adamantane-4,4'-dioxetane]-3'-yl)phenoxy]-methylphosphinate?
The InChIKey is SESSPOQVYCRDTQ-UHFFFAOYSA-M. The full InChI is InChI=1S/C19H23Cl2O5P/c1-17(12-3-4-15(20)16(7-12)24-27(2,22)23)19(26-25-17)13-5-11-6-14(19)10-18(21,8-11)9-13/h3-4,7,11,13-14H,5-6,8-10H2,1-2H3,(H,22,23)/p-1.
What are the key properties of [2-chloro-5-(1-chloro-3'-methylspiro[adamantane-4,4'-dioxetane]-3'-yl)phenoxy]-methylphosphinate?
[2-chloro-5-(1-chloro-3'-methylspiro[adamantane-4,4'-dioxetane]-3'-yl)phenoxy]-methylphosphinate has a molecular weight of 432.26 g/mol, XLogP of 4.64, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-chloro-5-(1-chloro-3'-methylspiro[adamantane-4,4'-dioxetane]-3'-yl)phenoxy]-methylphosphinate is sourced from PubChem (CID 90906088), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).