2-methyl-5-[2-(trihydroxy-λ4-sulfanyl)oxyethylsulfonyl]benzenesulfonic acid

C9H14O9S3 — CID 59089210

IUPAC2-methyl-5-[2-(trihydroxy-λ4-sulfanyl)oxyethylsulfonyl]benzenesulfonic acid
SMILESCc1ccc(S(=O)(=O)CCOS(O)(O)O)cc1S(=O)(=O)O
InChIInChI=1S/C9H14O9S3/c1-7-2-3-8(6-9(7)20(12,13)14)19(10,11)5-4-18-21(15,16)17/h2-3,6,15-17H,4-5H2,1H3,(H,12,13,14)
InChIKeyJUTQZLNKKDCMBJ-UHFFFAOYSA-N
MW362.40 g/mol
LogP1.17
Rot. Bonds6

About 2-methyl-5-[2-(trihydroxy-λ4-sulfanyl)oxyethylsulfonyl]benzenesulfonic acid

2-methyl-5-[2-(trihydroxy-λ4-sulfanyl)oxyethylsulfonyl]benzenesulfonic acid (PubChem CID 59089210) has the molecular formula C9H14O9S3 and a molecular weight of 362.40 g/mol. Its IUPAC name is 2-methyl-5-[2-(trihydroxy-λ4-sulfanyl)oxyethylsulfonyl]benzenesulfonic acid.

Molecular Properties

Compound Name2-methyl-5-[2-(trihydroxy-λ4-sulfanyl)oxyethylsulfonyl]benzenesulfonic acid
PubChem CID59089210
Molecular FormulaC9H14O9S3
Molecular Weight362.40 g/mol
Exact Mass361.98
IUPAC Name2-methyl-5-[2-(trihydroxy-λ4-sulfanyl)oxyethylsulfonyl]benzenesulfonic acid
SMILESCc1ccc(S(=O)(=O)CCOS(O)(O)O)cc1S(=O)(=O)O
InChIInChI=1S/C9H14O9S3/c1-7-2-3-8(6-9(7)20(12,13)14)19(10,11)5-4-18-21(15,16)17/h2-3,6,15-17H,4-5H2,1H3,(H,12,13,14)
InChIKeyJUTQZLNKKDCMBJ-UHFFFAOYSA-N
XLogP1.17
TPSA158.43 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.40
LogP ≤ 51.17
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-methyl-5-[2-(trihydroxy-λ4-sulfanyl)oxyethylsulfonyl]benzenesulfonic acid?
The IUPAC name of 2-methyl-5-[2-(trihydroxy-λ4-sulfanyl)oxyethylsulfonyl]benzenesulfonic acid (CID 59089210) is 2-methyl-5-[2-(trihydroxy-λ4-sulfanyl)oxyethylsulfonyl]benzenesulfonic acid.
What is the SMILES notation for 2-methyl-5-[2-(trihydroxy-λ4-sulfanyl)oxyethylsulfonyl]benzenesulfonic acid?
The canonical SMILES for 2-methyl-5-[2-(trihydroxy-λ4-sulfanyl)oxyethylsulfonyl]benzenesulfonic acid is Cc1ccc(S(=O)(=O)CCOS(O)(O)O)cc1S(=O)(=O)O.
What is the InChIKey of 2-methyl-5-[2-(trihydroxy-λ4-sulfanyl)oxyethylsulfonyl]benzenesulfonic acid?
The InChIKey is JUTQZLNKKDCMBJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H14O9S3/c1-7-2-3-8(6-9(7)20(12,13)14)19(10,11)5-4-18-21(15,16)17/h2-3,6,15-17H,4-5H2,1H3,(H,12,13,14).
What are the key properties of 2-methyl-5-[2-(trihydroxy-λ4-sulfanyl)oxyethylsulfonyl]benzenesulfonic acid?
2-methyl-5-[2-(trihydroxy-λ4-sulfanyl)oxyethylsulfonyl]benzenesulfonic acid has a molecular weight of 362.40 g/mol, XLogP of 1.17, 6 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-5-[2-(trihydroxy-λ4-sulfanyl)oxyethylsulfonyl]benzenesulfonic acid is sourced from PubChem (CID 59089210), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).