disodium bis(2-(2-sulfophenyl)acetate)

C16H14Na2O10S2 — CID 141231735

IUPACdisodium bis(2-(2-sulfophenyl)acetate)
SMILESO=C([O-])Cc1ccccc1S(=O)(=O)O.O=C([O-])Cc1ccccc1S(=O)(=O)O.[Na+].[Na+]
InChIInChI=1S/2C8H8O5S.2Na/c2*9-8(10)5-6-3-1-2-4-7(6)14(11,12)13;;/h2*1-4H,5H2,(H,9,10)(H,11,12,13);;/q;;2*+1/p-2
InChIKeyVRTXOLSBVILCOP-UHFFFAOYSA-L
MW476.39 g/mol
LogP-7.54
Rot. Bonds6

About disodium bis(2-(2-sulfophenyl)acetate)

disodium bis(2-(2-sulfophenyl)acetate) (PubChem CID 141231735) has the molecular formula C16H14Na2O10S2 and a molecular weight of 476.39 g/mol. Its IUPAC name is disodium bis(2-(2-sulfophenyl)acetate).

Molecular Properties

Compound Namedisodium bis(2-(2-sulfophenyl)acetate)
PubChem CID141231735
Molecular FormulaC16H14Na2O10S2
Molecular Weight476.39 g/mol
Exact Mass475.98
IUPAC Namedisodium bis(2-(2-sulfophenyl)acetate)
SMILESO=C([O-])Cc1ccccc1S(=O)(=O)O.O=C([O-])Cc1ccccc1S(=O)(=O)O.[Na+].[Na+]
InChIInChI=1S/2C8H8O5S.2Na/c2*9-8(10)5-6-3-1-2-4-7(6)14(11,12)13;;/h2*1-4H,5H2,(H,9,10)(H,11,12,13);;/q;;2*+1/p-2
InChIKeyVRTXOLSBVILCOP-UHFFFAOYSA-L
XLogP-7.54
TPSA189.00 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500476.39
LogP ≤ 5-7.54
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Related Compounds

2-(fluoromethyl)benzenesulfonic acid;hydrochloride
CID 174958373
disodium;2-(2-oxidophenyl)acetate
CID 14326222
2-(2-bromoethyl)benzenesulfonic acid
CID 54404796
2-(2-fluoroethyl)benzenesulfonic acid
CID 87155130
2-(2-aminoethyl)benzenesulfonic acid;hydrofluoride
CID 174558706
2-(acetyloxymethyl)benzenesulfonic acid
CID 154193734
2-[2-(oxidomethyl)phenyl]acetate
CID 59875197
magnesium bis(2-sulfobenzoate)
CID 141193251
2-(5-methylhexyl)benzenesulfonic acid
CID 6455580
sodium 2-decylbenzenesulfonic acid
CID 23072893
2-[[amino(carboxy)amino]methyl]benzenesulfonic acid
CID 155320121
benzoic acid;2-(chloromethyl)benzenesulfonic acid
CID 88766672

Frequently Asked Questions

What is the IUPAC name of disodium bis(2-(2-sulfophenyl)acetate)?
The IUPAC name of disodium bis(2-(2-sulfophenyl)acetate) (CID 141231735) is disodium bis(2-(2-sulfophenyl)acetate).
What is the SMILES notation for disodium bis(2-(2-sulfophenyl)acetate)?
The canonical SMILES for disodium bis(2-(2-sulfophenyl)acetate) is O=C([O-])Cc1ccccc1S(=O)(=O)O.O=C([O-])Cc1ccccc1S(=O)(=O)O.[Na+].[Na+].
What is the InChIKey of disodium bis(2-(2-sulfophenyl)acetate)?
The InChIKey is VRTXOLSBVILCOP-UHFFFAOYSA-L. The full InChI is InChI=1S/2C8H8O5S.2Na/c2*9-8(10)5-6-3-1-2-4-7(6)14(11,12)13;;/h2*1-4H,5H2,(H,9,10)(H,11,12,13);;/q;;2*+1/p-2.
What are the key properties of disodium bis(2-(2-sulfophenyl)acetate)?
disodium bis(2-(2-sulfophenyl)acetate) has a molecular weight of 476.39 g/mol, XLogP of -7.54, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for disodium bis(2-(2-sulfophenyl)acetate) is sourced from PubChem (CID 141231735), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).