benzoic acid;2-sulfobenzoic acid

C14H12O7S — CID 88764691

IUPACbenzoic acid;2-sulfobenzoic acid
SMILESO=C(O)c1ccccc1.O=C(O)c1ccccc1S(=O)(=O)O
InChIInChI=1S/C7H6O5S.C7H6O2/c8-7(9)5-3-1-2-4-6(5)13(10,11)12;8-7(9)6-4-2-1-3-5-6/h1-4H,(H,8,9)(H,10,11,12);1-5H,(H,8,9)
InChIKeyZLYJIAPAFCMOQE-UHFFFAOYSA-N
MW324.31 g/mol
LogP2.02
Rot. Bonds3

About benzoic acid;2-sulfobenzoic acid

benzoic acid;2-sulfobenzoic acid (PubChem CID 88764691) has the molecular formula C14H12O7S and a molecular weight of 324.31 g/mol. Its IUPAC name is benzoic acid;2-sulfobenzoic acid.

Molecular Properties

Compound Namebenzoic acid;2-sulfobenzoic acid
PubChem CID88764691
Molecular FormulaC14H12O7S
Molecular Weight324.31 g/mol
Exact Mass324.03
IUPAC Namebenzoic acid;2-sulfobenzoic acid
SMILESO=C(O)c1ccccc1.O=C(O)c1ccccc1S(=O)(=O)O
InChIInChI=1S/C7H6O5S.C7H6O2/c8-7(9)5-3-1-2-4-6(5)13(10,11)12;8-7(9)6-4-2-1-3-5-6/h1-4H,(H,8,9)(H,10,11,12);1-5H,(H,8,9)
InChIKeyZLYJIAPAFCMOQE-UHFFFAOYSA-N
XLogP2.02
TPSA128.97 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.31
LogP ≤ 52.02
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

lithium;2-sulfobenzoic acid;chloride
CID 87872456
benzoic acid;2-(chloromethyl)benzenesulfonic acid
CID 88766672
3-(2-sulfophenyl)phthalic acid
CID 18004376
benzenesulfonic acid;phthalic acid
CID 175224750
magnesium bis(2-sulfobenzoate)
CID 141193251
benzoic acid;sulfuryl difluoride
CID 22153377
sodium;hydride;2-sulfoterephthalic acid
CID 173004511
calcium;hydride;2-hydroxy-3-sulfobenzoic acid
CID 173091551
2-methylbenzene-1,3-dicarboxylic acid;2-methylbenzenesulfonic acid
CID 174517253
benzoic acid;sulfo hydrogen sulfate
CID 174783789
benzoic acid;methane;naphthalene;sulfuric acid
CID 70453655
benzoic acid;trihydrate
CID 157398339

Frequently Asked Questions

What is the IUPAC name of benzoic acid;2-sulfobenzoic acid?
The IUPAC name of benzoic acid;2-sulfobenzoic acid (CID 88764691) is benzoic acid;2-sulfobenzoic acid.
What is the SMILES notation for benzoic acid;2-sulfobenzoic acid?
The canonical SMILES for benzoic acid;2-sulfobenzoic acid is O=C(O)c1ccccc1.O=C(O)c1ccccc1S(=O)(=O)O.
What is the InChIKey of benzoic acid;2-sulfobenzoic acid?
The InChIKey is ZLYJIAPAFCMOQE-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H6O5S.C7H6O2/c8-7(9)5-3-1-2-4-6(5)13(10,11)12;8-7(9)6-4-2-1-3-5-6/h1-4H,(H,8,9)(H,10,11,12);1-5H,(H,8,9).
What are the key properties of benzoic acid;2-sulfobenzoic acid?
benzoic acid;2-sulfobenzoic acid has a molecular weight of 324.31 g/mol, XLogP of 2.02, 3 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for benzoic acid;2-sulfobenzoic acid is sourced from PubChem (CID 88764691), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).