(4-bromo-2,5-dichlorophenoxy)-methoxy-phenyl-sulfanylidene-λ5-phosphane;phenol

C19H16BrCl2O3PS — CID 23617603

IUPAC(4-bromo-2,5-dichlorophenoxy)-methoxy-phenyl-sulfanylidene-λ5-phosphane;phenol
SMILESCOP(=S)(Oc1cc(Cl)c(Br)cc1Cl)c1ccccc1.Oc1ccccc1
InChIInChI=1S/C13H10BrCl2O2PS.C6H6O/c1-17-19(20,9-5-3-2-4-6-9)18-13-8-11(15)10(14)7-12(13)16;7-6-4-2-1-3-5-6/h2-8H,1H3;1-5,7H
InChIKeyBATRCZWKDNOYDK-UHFFFAOYSA-N
MW506.19 g/mol
LogP6.81
Rot. Bonds4

About (4-bromo-2,5-dichlorophenoxy)-methoxy-phenyl-sulfanylidene-λ5-phosphane;phenol

(4-bromo-2,5-dichlorophenoxy)-methoxy-phenyl-sulfanylidene-λ5-phosphane;phenol (PubChem CID 23617603) has the molecular formula C19H16BrCl2O3PS and a molecular weight of 506.19 g/mol. Its IUPAC name is (4-bromo-2,5-dichlorophenoxy)-methoxy-phenyl-sulfanylidene-λ5-phosphane;phenol.

Molecular Properties

Compound Name(4-bromo-2,5-dichlorophenoxy)-methoxy-phenyl-sulfanylidene-λ5-phosphane;phenol
PubChem CID23617603
Molecular FormulaC19H16BrCl2O3PS
Molecular Weight506.19 g/mol
Exact Mass503.91
IUPAC Name(4-bromo-2,5-dichlorophenoxy)-methoxy-phenyl-sulfanylidene-λ5-phosphane;phenol
SMILESCOP(=S)(Oc1cc(Cl)c(Br)cc1Cl)c1ccccc1.Oc1ccccc1
InChIInChI=1S/C13H10BrCl2O2PS.C6H6O/c1-17-19(20,9-5-3-2-4-6-9)18-13-8-11(15)10(14)7-12(13)16;7-6-4-2-1-3-5-6/h2-8H,1H3;1-5,7H
InChIKeyBATRCZWKDNOYDK-UHFFFAOYSA-N
XLogP6.81
TPSA38.69 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500506.19
LogP ≤ 56.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

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Related Compounds

(4-bromo-2,5-dichlorophenoxy)-methoxy-phenyl-sulfanylidene-λ5-phosphane
CID 76970999
1-bromo-2,5-dichloro-4-[methoxy(phenylsulfanyl)phosphoryl]oxybenzene
CID 23619703
methoxymethane;phenol
CID 18763564
3-(4-bromo-2,5-dichlorophenoxy)butan-2-ol
CID 106704198
methoxy-phenyl-prop-2-enoxy-sulfanylidene-λ5-phosphane
CID 54357760
N-[[2-[(4-bromo-2,5-dichlorophenoxy)methyl]phenyl]methyl]ethanamine
CID 107660992
4-(4-bromo-2,5-dichlorophenoxy)-2-chloroquinazoline
CID 107657835
1,4-dibromo-2-chloro-5-methoxybenzene
CID 50997851
5-bromo-1,3-dichloro-2-[methoxy(phenyl)phosphoryl]oxybenzene
CID 165351110
1-bromo-2,5-dichloro-4-propan-2-yloxybenzene
CID 97057561
2-bromo-6-(4-bromo-2,5-dichlorophenoxy)benzoic acid
CID 107661502
[2-(4-bromo-2,5-dichlorophenyl)phenyl]-dihydroxy-sulfanylidene-λ5-phosphane
CID 20559358

Frequently Asked Questions

What is the IUPAC name of (4-bromo-2,5-dichlorophenoxy)-methoxy-phenyl-sulfanylidene-λ5-phosphane;phenol?
The IUPAC name of (4-bromo-2,5-dichlorophenoxy)-methoxy-phenyl-sulfanylidene-λ5-phosphane;phenol (CID 23617603) is (4-bromo-2,5-dichlorophenoxy)-methoxy-phenyl-sulfanylidene-λ5-phosphane;phenol.
What is the SMILES notation for (4-bromo-2,5-dichlorophenoxy)-methoxy-phenyl-sulfanylidene-λ5-phosphane;phenol?
The canonical SMILES for (4-bromo-2,5-dichlorophenoxy)-methoxy-phenyl-sulfanylidene-λ5-phosphane;phenol is COP(=S)(Oc1cc(Cl)c(Br)cc1Cl)c1ccccc1.Oc1ccccc1.
What is the InChIKey of (4-bromo-2,5-dichlorophenoxy)-methoxy-phenyl-sulfanylidene-λ5-phosphane;phenol?
The InChIKey is BATRCZWKDNOYDK-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H10BrCl2O2PS.C6H6O/c1-17-19(20,9-5-3-2-4-6-9)18-13-8-11(15)10(14)7-12(13)16;7-6-4-2-1-3-5-6/h2-8H,1H3;1-5,7H.
What are the key properties of (4-bromo-2,5-dichlorophenoxy)-methoxy-phenyl-sulfanylidene-λ5-phosphane;phenol?
(4-bromo-2,5-dichlorophenoxy)-methoxy-phenyl-sulfanylidene-λ5-phosphane;phenol has a molecular weight of 506.19 g/mol, XLogP of 6.81, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4-bromo-2,5-dichlorophenoxy)-methoxy-phenyl-sulfanylidene-λ5-phosphane;phenol is sourced from PubChem (CID 23617603), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).