2-(1,2-dihydroxy-4-sulfanylbutyl)benzenesulfonic acid

C10H14O5S2 — CID 171875231

IUPAC2-(1,2-dihydroxy-4-sulfanylbutyl)benzenesulfonic acid
SMILESO=S(=O)(O)c1ccccc1C(O)C(O)CCS
InChIInChI=1S/C10H14O5S2/c11-8(5-6-16)10(12)7-3-1-2-4-9(7)17(13,14)15/h1-4,8,10-12,16H,5-6H2,(H,13,14,15)
InChIKeyZHJBEBOJMXDZOU-UHFFFAOYSA-N
MW278.35 g/mol
LogP0.65
Rot. Bonds5

About 2-(1,2-dihydroxy-4-sulfanylbutyl)benzenesulfonic acid

2-(1,2-dihydroxy-4-sulfanylbutyl)benzenesulfonic acid (PubChem CID 171875231) has the molecular formula C10H14O5S2 and a molecular weight of 278.35 g/mol. Its IUPAC name is 2-(1,2-dihydroxy-4-sulfanylbutyl)benzenesulfonic acid.

Molecular Properties

Compound Name2-(1,2-dihydroxy-4-sulfanylbutyl)benzenesulfonic acid
PubChem CID171875231
Molecular FormulaC10H14O5S2
Molecular Weight278.35 g/mol
Exact Mass278.03
IUPAC Name2-(1,2-dihydroxy-4-sulfanylbutyl)benzenesulfonic acid
SMILESO=S(=O)(O)c1ccccc1C(O)C(O)CCS
InChIInChI=1S/C10H14O5S2/c11-8(5-6-16)10(12)7-3-1-2-4-9(7)17(13,14)15/h1-4,8,10-12,16H,5-6H2,(H,13,14,15)
InChIKeyZHJBEBOJMXDZOU-UHFFFAOYSA-N
XLogP0.65
TPSA94.83 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.35
LogP ≤ 50.65
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Related Compounds

2-[2-(1,2-dihydroxy-4-sulfanylbutyl)phenyl]acetic acid
CID 171874401
1-[2-(1,2-dihydroxy-4-sulfanylbutyl)phenyl]ethanone
CID 171874044
4-amino-1-(2-methylsulfonylphenyl)butane-1,2-diol
CID 171881534
methyl 2-(1,2-dihydroxy-4-sulfanylbutyl)benzoate
CID 171874404
1-[2-(2-aminoethyl)phenyl]-4-sulfanylbutane-1,2-diol
CID 171874150
1-(3-hydroxy-2-methylphenyl)-4-sulfanylbutane-1,2-diol
CID 171873724
3,4-dihydroxy-4-(2-methylsulfonylphenyl)butanamide
CID 171899451
1-(3-methyl-2-nitrophenyl)-4-sulfanylbutane-1,2-diol
CID 171874569
1-[2-fluoro-3-(trifluoromethyl)phenyl]-4-sulfanylbutane-1,2-diol
CID 171874618
1-(1H-indol-7-yl)-4-sulfanylbutane-1,2-diol
CID 171874263
3-(1,2-dihydroxy-4-sulfanylbutyl)benzenesulfonamide
CID 171874521
2-(4-chloro-1,2-dihydroxybutyl)benzamide
CID 171894927

Frequently Asked Questions

What is the IUPAC name of 2-(1,2-dihydroxy-4-sulfanylbutyl)benzenesulfonic acid?
The IUPAC name of 2-(1,2-dihydroxy-4-sulfanylbutyl)benzenesulfonic acid (CID 171875231) is 2-(1,2-dihydroxy-4-sulfanylbutyl)benzenesulfonic acid.
What is the SMILES notation for 2-(1,2-dihydroxy-4-sulfanylbutyl)benzenesulfonic acid?
The canonical SMILES for 2-(1,2-dihydroxy-4-sulfanylbutyl)benzenesulfonic acid is O=S(=O)(O)c1ccccc1C(O)C(O)CCS.
What is the InChIKey of 2-(1,2-dihydroxy-4-sulfanylbutyl)benzenesulfonic acid?
The InChIKey is ZHJBEBOJMXDZOU-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H14O5S2/c11-8(5-6-16)10(12)7-3-1-2-4-9(7)17(13,14)15/h1-4,8,10-12,16H,5-6H2,(H,13,14,15).
What are the key properties of 2-(1,2-dihydroxy-4-sulfanylbutyl)benzenesulfonic acid?
2-(1,2-dihydroxy-4-sulfanylbutyl)benzenesulfonic acid has a molecular weight of 278.35 g/mol, XLogP of 0.65, 5 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1,2-dihydroxy-4-sulfanylbutyl)benzenesulfonic acid is sourced from PubChem (CID 171875231), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).