sodium;3,5-disulfobenzoic acid;hydride

C7H7NaO8S2 — CID 175227594

IUPACsodium;3,5-disulfobenzoic acid;hydride
SMILESO=C(O)c1cc(S(=O)(=O)O)cc(S(=O)(=O)O)c1.[H-].[Na+]
InChIInChI=1S/C7H6O8S2.Na.H/c8-7(9)4-1-5(16(10,11)12)3-6(2-4)17(13,14)15;;/h1-3H,(H,8,9)(H,10,11,12)(H,13,14,15);;/q;+1;-1
InChIKeyKJCKZNPCQIUGTO-UHFFFAOYSA-N
MW306.25 g/mol
LogP-3.01
Rot. Bonds3

About sodium;3,5-disulfobenzoic acid;hydride

sodium;3,5-disulfobenzoic acid;hydride (PubChem CID 175227594) has the molecular formula C7H7NaO8S2 and a molecular weight of 306.25 g/mol. Its IUPAC name is sodium;3,5-disulfobenzoic acid;hydride.

Molecular Properties

Compound Namesodium;3,5-disulfobenzoic acid;hydride
PubChem CID175227594
Molecular FormulaC7H7NaO8S2
Molecular Weight306.25 g/mol
Exact Mass305.95
IUPAC Namesodium;3,5-disulfobenzoic acid;hydride
SMILESO=C(O)c1cc(S(=O)(=O)O)cc(S(=O)(=O)O)c1.[H-].[Na+]
InChIInChI=1S/C7H6O8S2.Na.H/c8-7(9)4-1-5(16(10,11)12)3-6(2-4)17(13,14)15;;/h1-3H,(H,8,9)(H,10,11,12)(H,13,14,15);;/q;+1;-1
InChIKeyKJCKZNPCQIUGTO-UHFFFAOYSA-N
XLogP-3.01
TPSA146.04 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.25
LogP ≤ 5-3.01
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

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sodium;hydride;3-sulfobenzoic acid
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propane-1,3-diol;5-sulfobenzene-1,3-dicarboxylic acid
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sodium;4,8-disulfonaphthalene-2,6-dicarboxylic acid;hydride
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potassium 3,5-disulfobenzoate
CID 163417377
potassium;hydride;3-sulfobenzoic acid
CID 172995739
CID 87378552
CID 87378552
barium(2+);benzene-1,3,5-tricarboxylic acid;hydride
CID 174613622
tetrakis(barium(2+));3,5-bis(methoxycarbonyl)benzenesulfonic acid;hydride
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3-(3,3-dimethylbutan-2-yloxycarbonyl)-5-sulfobenzoic acid
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Frequently Asked Questions

What is the IUPAC name of sodium;3,5-disulfobenzoic acid;hydride?
The IUPAC name of sodium;3,5-disulfobenzoic acid;hydride (CID 175227594) is sodium;3,5-disulfobenzoic acid;hydride.
What is the SMILES notation for sodium;3,5-disulfobenzoic acid;hydride?
The canonical SMILES for sodium;3,5-disulfobenzoic acid;hydride is O=C(O)c1cc(S(=O)(=O)O)cc(S(=O)(=O)O)c1.[H-].[Na+].
What is the InChIKey of sodium;3,5-disulfobenzoic acid;hydride?
The InChIKey is KJCKZNPCQIUGTO-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H6O8S2.Na.H/c8-7(9)4-1-5(16(10,11)12)3-6(2-4)17(13,14)15;;/h1-3H,(H,8,9)(H,10,11,12)(H,13,14,15);;/q;+1;-1.
What are the key properties of sodium;3,5-disulfobenzoic acid;hydride?
sodium;3,5-disulfobenzoic acid;hydride has a molecular weight of 306.25 g/mol, XLogP of -3.01, 3 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for sodium;3,5-disulfobenzoic acid;hydride is sourced from PubChem (CID 175227594), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).