(2,6-dichloro-4-methylphenoxy)-dimethoxy-sulfanylidene-λ5-phosphane;dihydroxy(oxo)phosphanium

C9H13Cl2O6P2S+ — CID 121250367

IUPAC(2,6-dichloro-4-methylphenoxy)-dimethoxy-sulfanylidene-λ5-phosphane;dihydroxy(oxo)phosphanium
SMILESCOP(=S)(OC)Oc1c(Cl)cc(C)cc1Cl.O=[P+](O)O
InChIInChI=1S/C9H11Cl2O3PS.HO3P/c1-6-4-7(10)9(8(11)5-6)14-15(16,12-2)13-3;1-4(2)3/h4-5H,1-3H3;(H-,1,2,3)/p+1
InChIKeyQINPOXFAGBVEKU-UHFFFAOYSA-O
MW382.12 g/mol
LogP3.83
Rot. Bonds4

About (2,6-dichloro-4-methylphenoxy)-dimethoxy-sulfanylidene-λ5-phosphane;dihydroxy(oxo)phosphanium

(2,6-dichloro-4-methylphenoxy)-dimethoxy-sulfanylidene-λ5-phosphane;dihydroxy(oxo)phosphanium (PubChem CID 121250367) has the molecular formula C9H13Cl2O6P2S+ and a molecular weight of 382.12 g/mol. Its IUPAC name is (2,6-dichloro-4-methylphenoxy)-dimethoxy-sulfanylidene-λ5-phosphane;dihydroxy(oxo)phosphanium.

Molecular Properties

Compound Name(2,6-dichloro-4-methylphenoxy)-dimethoxy-sulfanylidene-λ5-phosphane;dihydroxy(oxo)phosphanium
PubChem CID121250367
Molecular FormulaC9H13Cl2O6P2S+
Molecular Weight382.12 g/mol
Exact Mass380.93
IUPAC Name(2,6-dichloro-4-methylphenoxy)-dimethoxy-sulfanylidene-λ5-phosphane;dihydroxy(oxo)phosphanium
SMILESCOP(=S)(OC)Oc1c(Cl)cc(C)cc1Cl.O=[P+](O)O
InChIInChI=1S/C9H11Cl2O3PS.HO3P/c1-6-4-7(10)9(8(11)5-6)14-15(16,12-2)13-3;1-4(2)3/h4-5H,1-3H3;(H-,1,2,3)/p+1
InChIKeyQINPOXFAGBVEKU-UHFFFAOYSA-O
XLogP3.83
TPSA85.22 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.12
LogP ≤ 53.83
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (2,6-dichloro-4-methylphenoxy)-dimethoxy-sulfanylidene-λ5-phosphane;dihydroxy(oxo)phosphanium?
The IUPAC name of (2,6-dichloro-4-methylphenoxy)-dimethoxy-sulfanylidene-λ5-phosphane;dihydroxy(oxo)phosphanium (CID 121250367) is (2,6-dichloro-4-methylphenoxy)-dimethoxy-sulfanylidene-λ5-phosphane;dihydroxy(oxo)phosphanium.
What is the SMILES notation for (2,6-dichloro-4-methylphenoxy)-dimethoxy-sulfanylidene-λ5-phosphane;dihydroxy(oxo)phosphanium?
The canonical SMILES for (2,6-dichloro-4-methylphenoxy)-dimethoxy-sulfanylidene-λ5-phosphane;dihydroxy(oxo)phosphanium is COP(=S)(OC)Oc1c(Cl)cc(C)cc1Cl.O=[P+](O)O.
What is the InChIKey of (2,6-dichloro-4-methylphenoxy)-dimethoxy-sulfanylidene-λ5-phosphane;dihydroxy(oxo)phosphanium?
The InChIKey is QINPOXFAGBVEKU-UHFFFAOYSA-O. The full InChI is InChI=1S/C9H11Cl2O3PS.HO3P/c1-6-4-7(10)9(8(11)5-6)14-15(16,12-2)13-3;1-4(2)3/h4-5H,1-3H3;(H-,1,2,3)/p+1.
What are the key properties of (2,6-dichloro-4-methylphenoxy)-dimethoxy-sulfanylidene-λ5-phosphane;dihydroxy(oxo)phosphanium?
(2,6-dichloro-4-methylphenoxy)-dimethoxy-sulfanylidene-λ5-phosphane;dihydroxy(oxo)phosphanium has a molecular weight of 382.12 g/mol, XLogP of 3.83, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2,6-dichloro-4-methylphenoxy)-dimethoxy-sulfanylidene-λ5-phosphane;dihydroxy(oxo)phosphanium is sourced from PubChem (CID 121250367), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).