2-hydroxy-4-propyl-3-sulfobenzoic acid

C10H12O6S — CID 151933574

IUPAC2-hydroxy-4-propyl-3-sulfobenzoic acid
SMILESCCCc1ccc(C(=O)O)c(O)c1S(=O)(=O)O
InChIInChI=1S/C10H12O6S/c1-2-3-6-4-5-7(10(12)13)8(11)9(6)17(14,15)16/h4-5,11H,2-3H2,1H3,(H,12,13)(H,14,15,16)
InChIKeySZHSVLBYANNMMM-UHFFFAOYSA-N
MW260.27 g/mol
LogP1.29
Rot. Bonds4

About 2-hydroxy-4-propyl-3-sulfobenzoic acid

2-hydroxy-4-propyl-3-sulfobenzoic acid (PubChem CID 151933574) has the molecular formula C10H12O6S and a molecular weight of 260.27 g/mol. Its IUPAC name is 2-hydroxy-4-propyl-3-sulfobenzoic acid.

Molecular Properties

Compound Name2-hydroxy-4-propyl-3-sulfobenzoic acid
PubChem CID151933574
Molecular FormulaC10H12O6S
Molecular Weight260.27 g/mol
Exact Mass260.04
IUPAC Name2-hydroxy-4-propyl-3-sulfobenzoic acid
SMILESCCCc1ccc(C(=O)O)c(O)c1S(=O)(=O)O
InChIInChI=1S/C10H12O6S/c1-2-3-6-4-5-7(10(12)13)8(11)9(6)17(14,15)16/h4-5,11H,2-3H2,1H3,(H,12,13)(H,14,15,16)
InChIKeySZHSVLBYANNMMM-UHFFFAOYSA-N
XLogP1.29
TPSA111.90 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500260.27
LogP ≤ 51.29
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

2-amino-3-hydroxy-4-propylbenzoic acid
CID 12532264
5-hydroxy-2-propylbenzoic acid
CID 23105136
4-dodecyl-2,3-dihydroxybenzoic acid
CID 21475788
2-hydroxy-3,4-di(pentadecyl)benzoic acid
CID 139798783
2,5-dipropylbenzoic acid
CID 139904729
2,6-dihydroxy-3-propylbenzoic acid
CID 67658629
4-hydroxy-2-methylbenzoic acid;4-hydroxy-2-propylbenzoic acid
CID 70586681
2,6-di(nonyl)naphthalene-1,5-disulfonic acid
CID 57358299
3-butyl-2-hydroxybenzoic acid
CID 18681512
2,4-diethyl-3-methylsulfonylbenzoic acid
CID 125468470
methyl 2-bromo-3-methylsulfonyl-4-propylbenzoate
CID 18937222
2-hydroxy-5-(4-methylphenyl)-3-propylbenzoic acid
CID 143170614

Frequently Asked Questions

What is the IUPAC name of 2-hydroxy-4-propyl-3-sulfobenzoic acid?
The IUPAC name of 2-hydroxy-4-propyl-3-sulfobenzoic acid (CID 151933574) is 2-hydroxy-4-propyl-3-sulfobenzoic acid.
What is the SMILES notation for 2-hydroxy-4-propyl-3-sulfobenzoic acid?
The canonical SMILES for 2-hydroxy-4-propyl-3-sulfobenzoic acid is CCCc1ccc(C(=O)O)c(O)c1S(=O)(=O)O.
What is the InChIKey of 2-hydroxy-4-propyl-3-sulfobenzoic acid?
The InChIKey is SZHSVLBYANNMMM-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H12O6S/c1-2-3-6-4-5-7(10(12)13)8(11)9(6)17(14,15)16/h4-5,11H,2-3H2,1H3,(H,12,13)(H,14,15,16).
What are the key properties of 2-hydroxy-4-propyl-3-sulfobenzoic acid?
2-hydroxy-4-propyl-3-sulfobenzoic acid has a molecular weight of 260.27 g/mol, XLogP of 1.29, 4 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-hydroxy-4-propyl-3-sulfobenzoic acid is sourced from PubChem (CID 151933574), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).