disodium;3,5-dichloro-4-oxidobenzoate

C7H2Cl2Na2O3 — CID 6454109

IUPACdisodium;3,5-dichloro-4-oxidobenzoate
SMILESO=C([O-])c1cc(Cl)c([O-])c(Cl)c1.[Na+].[Na+]
InChIInChI=1S/C7H4Cl2O3.2Na/c8-4-1-3(7(11)12)2-5(9)6(4)10;;/h1-2,10H,(H,11,12);;/q;2*+1/p-2
InChIKeyBCXCITWKMKLWST-UHFFFAOYSA-L
MW250.98 g/mol
LogP-5.56
Rot. Bonds1

About disodium;3,5-dichloro-4-oxidobenzoate

disodium;3,5-dichloro-4-oxidobenzoate (PubChem CID 6454109) has the molecular formula C7H2Cl2Na2O3 and a molecular weight of 250.98 g/mol. Its IUPAC name is disodium;3,5-dichloro-4-oxidobenzoate.

Molecular Properties

Compound Namedisodium;3,5-dichloro-4-oxidobenzoate
PubChem CID6454109
Molecular FormulaC7H2Cl2Na2O3
Molecular Weight250.98 g/mol
Exact Mass249.92
IUPAC Namedisodium;3,5-dichloro-4-oxidobenzoate
SMILESO=C([O-])c1cc(Cl)c([O-])c(Cl)c1.[Na+].[Na+]
InChIInChI=1S/C7H4Cl2O3.2Na/c8-4-1-3(7(11)12)2-5(9)6(4)10;;/h1-2,10H,(H,11,12);;/q;2*+1/p-2
InChIKeyBCXCITWKMKLWST-UHFFFAOYSA-L
XLogP-5.56
TPSA63.19 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500250.98
LogP ≤ 5-5.56
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

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3-chloro-4,5-diethoxybenzoate
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disodium;4-(4-carboxylatobenzoyl)benzoate
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disodium;3,5-dichlorophthalate
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azanium;sodium;terephthalate
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tetrasodium;25,26,27,28-tetrahydroxypentacyclo[19.3.1.13,7.19,13.115,19]octacosa-1(24),3,5,7(28),9,11,13(27),15(26),16,18,21(25),22-dodecaene-5,11,17,23-tetracarboxylate
CID 71594022
4-acetamido-3-chlorobenzoate
CID 6920708
3-(2-chlorophenyl)benzoate
CID 7021700
sodium 3,5-bis(trifluoromethyl)benzoate
CID 23682278
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CID 159580825
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Frequently Asked Questions

What is the IUPAC name of disodium;3,5-dichloro-4-oxidobenzoate?
The IUPAC name of disodium;3,5-dichloro-4-oxidobenzoate (CID 6454109) is disodium;3,5-dichloro-4-oxidobenzoate.
What is the SMILES notation for disodium;3,5-dichloro-4-oxidobenzoate?
The canonical SMILES for disodium;3,5-dichloro-4-oxidobenzoate is O=C([O-])c1cc(Cl)c([O-])c(Cl)c1.[Na+].[Na+].
What is the InChIKey of disodium;3,5-dichloro-4-oxidobenzoate?
The InChIKey is BCXCITWKMKLWST-UHFFFAOYSA-L. The full InChI is InChI=1S/C7H4Cl2O3.2Na/c8-4-1-3(7(11)12)2-5(9)6(4)10;;/h1-2,10H,(H,11,12);;/q;2*+1/p-2.
What are the key properties of disodium;3,5-dichloro-4-oxidobenzoate?
disodium;3,5-dichloro-4-oxidobenzoate has a molecular weight of 250.98 g/mol, XLogP of -5.56, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for disodium;3,5-dichloro-4-oxidobenzoate is sourced from PubChem (CID 6454109), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).