4-hydroxy-3-sulfinobenzoic acid

C7H6O5S — CID 165450127

IUPAC4-hydroxy-3-sulfinobenzoic acid
SMILESO=C(O)c1ccc(O)c(S(=O)O)c1
InChIInChI=1S/C7H6O5S/c8-5-2-1-4(7(9)10)3-6(5)13(11)12/h1-3,8H,(H,9,10)(H,11,12)
InChIKeyFYWZJIGWKLNBGU-UHFFFAOYSA-N
MW202.19 g/mol
LogP0.67
Rot. Bonds2

About 4-hydroxy-3-sulfinobenzoic acid

4-hydroxy-3-sulfinobenzoic acid (PubChem CID 165450127) has the molecular formula C7H6O5S and a molecular weight of 202.19 g/mol. Its IUPAC name is 4-hydroxy-3-sulfinobenzoic acid.

Molecular Properties

Compound Name4-hydroxy-3-sulfinobenzoic acid
PubChem CID165450127
Molecular FormulaC7H6O5S
Molecular Weight202.19 g/mol
Exact Mass201.99
IUPAC Name4-hydroxy-3-sulfinobenzoic acid
SMILESO=C(O)c1ccc(O)c(S(=O)O)c1
InChIInChI=1S/C7H6O5S/c8-5-2-1-4(7(9)10)3-6(5)13(11)12/h1-3,8H,(H,9,10)(H,11,12)
InChIKeyFYWZJIGWKLNBGU-UHFFFAOYSA-N
XLogP0.67
TPSA94.83 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500202.19
LogP ≤ 50.67
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

3-fluoro-4-sulfinobenzoic acid
CID 154059584
benzene;3,4-dihydroxybenzoic acid
CID 175073097
bis(3,4-dihydroxybenzoic acid);zirconium
CID 23558402
4-hydroxybenzene-1,3-dicarboxylic acid
CID 161113247
3-amino-4-hydroxybenzoic acid
CID 161134080
3-carbonochloridoyl-4-hydroxybenzoic acid
CID 21396972
ethene;naphthalene-2,6-dicarboxylic acid
CID 66988682
oxophosphane;terephthalic acid
CID 175391404
ethene;terephthalic acid
CID 18755810
3,4-dihydroxybenzoic acid;2,3-dihydroxybutanedioic acid
CID 159794787
terephthalic acid
CID 160582437
3,4-dihydroxybenzoic acid;pyridine
CID 139080161

Frequently Asked Questions

What is the IUPAC name of 4-hydroxy-3-sulfinobenzoic acid?
The IUPAC name of 4-hydroxy-3-sulfinobenzoic acid (CID 165450127) is 4-hydroxy-3-sulfinobenzoic acid.
What is the SMILES notation for 4-hydroxy-3-sulfinobenzoic acid?
The canonical SMILES for 4-hydroxy-3-sulfinobenzoic acid is O=C(O)c1ccc(O)c(S(=O)O)c1.
What is the InChIKey of 4-hydroxy-3-sulfinobenzoic acid?
The InChIKey is FYWZJIGWKLNBGU-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H6O5S/c8-5-2-1-4(7(9)10)3-6(5)13(11)12/h1-3,8H,(H,9,10)(H,11,12).
What are the key properties of 4-hydroxy-3-sulfinobenzoic acid?
4-hydroxy-3-sulfinobenzoic acid has a molecular weight of 202.19 g/mol, XLogP of 0.67, 2 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-hydroxy-3-sulfinobenzoic acid is sourced from PubChem (CID 165450127), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).