sodium;bis(1-chloro-2-methylbenzene);hydride;bis(trihydroxy(sulfanylidene)-λ5-phosphane)

C14H21Cl2NaO6P2S2 — CID 173452663

IUPACsodium;bis(1-chloro-2-methylbenzene);hydride;bis(trihydroxy(sulfanylidene)-λ5-phosphane)
SMILESCc1ccccc1Cl.Cc1ccccc1Cl.OP(O)(O)=S.OP(O)(O)=S.[H-].[Na+]
InChIInChI=1S/2C7H7Cl.Na.2H3O3PS.H/c2*1-6-4-2-3-5-7(6)8;;2*1-4(2,3)5;/h2*2-5H,1H3;;2*(H3,1,2,3,5);/q;;+1;;;-1
InChIKeyBINTWCPEFBLLLS-UHFFFAOYSA-N
MW505.29 g/mol
LogP0.79
Rot. Bonds

About sodium;bis(1-chloro-2-methylbenzene);hydride;bis(trihydroxy(sulfanylidene)-λ5-phosphane)

sodium;bis(1-chloro-2-methylbenzene);hydride;bis(trihydroxy(sulfanylidene)-λ5-phosphane) (PubChem CID 173452663) has the molecular formula C14H21Cl2NaO6P2S2 and a molecular weight of 505.29 g/mol. Its IUPAC name is sodium;bis(1-chloro-2-methylbenzene);hydride;bis(trihydroxy(sulfanylidene)-λ5-phosphane).

Molecular Properties

Compound Namesodium;bis(1-chloro-2-methylbenzene);hydride;bis(trihydroxy(sulfanylidene)-λ5-phosphane)
PubChem CID173452663
Molecular FormulaC14H21Cl2NaO6P2S2
Molecular Weight505.29 g/mol
Exact Mass503.95
IUPAC Namesodium;bis(1-chloro-2-methylbenzene);hydride;bis(trihydroxy(sulfanylidene)-λ5-phosphane)
SMILESCc1ccccc1Cl.Cc1ccccc1Cl.OP(O)(O)=S.OP(O)(O)=S.[H-].[Na+]
InChIInChI=1S/2C7H7Cl.Na.2H3O3PS.H/c2*1-6-4-2-3-5-7(6)8;;2*1-4(2,3)5;/h2*2-5H,1H3;;2*(H3,1,2,3,5);/q;;+1;;;-1
InChIKeyBINTWCPEFBLLLS-UHFFFAOYSA-N
XLogP0.79
TPSA121.38 Ų
H-Bond Donors6
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms27
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500505.29
LogP ≤ 50.79
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

1-chloro-2-methylbenzene;dihydrochloride
CID 174485339
CID 66838097
CID 66838097
1-chloro-2-methylbenzene;ethene
CID 142088810
CID 10879451
CID 10879451
1-chloro-2-methylbenzene;2-methylpropane
CID 155693193
1-chloro-2-methylbenzene isocyanate
CID 86757710
1-chloro-2-methylbenzene;phenyl acetate
CID 160646986
1,2-dichlorobenzene;2-methylphenol
CID 159780398
sodium;hydride;1,2-xylene
CID 173009635
1-chloro-2-methylbenzene;1,2,3,4-tetrahydronaphthalene
CID 166790221
chlorobenzene;bis(trihydroxy(sulfanylidene)-λ5-phosphane);hydrochloride
CID 173433140
dihydroxy-sulfanyl-sulfanylidene-λ5-phosphane;2-methylphenol
CID 175033393

Frequently Asked Questions

What is the IUPAC name of sodium;bis(1-chloro-2-methylbenzene);hydride;bis(trihydroxy(sulfanylidene)-λ5-phosphane)?
The IUPAC name of sodium;bis(1-chloro-2-methylbenzene);hydride;bis(trihydroxy(sulfanylidene)-λ5-phosphane) (CID 173452663) is sodium;bis(1-chloro-2-methylbenzene);hydride;bis(trihydroxy(sulfanylidene)-λ5-phosphane).
What is the SMILES notation for sodium;bis(1-chloro-2-methylbenzene);hydride;bis(trihydroxy(sulfanylidene)-λ5-phosphane)?
The canonical SMILES for sodium;bis(1-chloro-2-methylbenzene);hydride;bis(trihydroxy(sulfanylidene)-λ5-phosphane) is Cc1ccccc1Cl.Cc1ccccc1Cl.OP(O)(O)=S.OP(O)(O)=S.[H-].[Na+].
What is the InChIKey of sodium;bis(1-chloro-2-methylbenzene);hydride;bis(trihydroxy(sulfanylidene)-λ5-phosphane)?
The InChIKey is BINTWCPEFBLLLS-UHFFFAOYSA-N. The full InChI is InChI=1S/2C7H7Cl.Na.2H3O3PS.H/c2*1-6-4-2-3-5-7(6)8;;2*1-4(2,3)5;/h2*2-5H,1H3;;2*(H3,1,2,3,5);/q;;+1;;;-1.
What are the key properties of sodium;bis(1-chloro-2-methylbenzene);hydride;bis(trihydroxy(sulfanylidene)-λ5-phosphane)?
sodium;bis(1-chloro-2-methylbenzene);hydride;bis(trihydroxy(sulfanylidene)-λ5-phosphane) has a molecular weight of 505.29 g/mol, XLogP of 0.79, 0 rotatable bonds, 6 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for sodium;bis(1-chloro-2-methylbenzene);hydride;bis(trihydroxy(sulfanylidene)-λ5-phosphane) is sourced from PubChem (CID 173452663), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).