2-methyl-5-(2-sulfopropan-2-yl)benzenesulfonic acid

C10H14O6S2 — CID 91373266

IUPAC2-methyl-5-(2-sulfopropan-2-yl)benzenesulfonic acid
SMILESCc1ccc(C(C)(C)S(=O)(=O)O)cc1S(=O)(=O)O
InChIInChI=1S/C10H14O6S2/c1-7-4-5-8(6-9(7)17(11,12)13)10(2,3)18(14,15)16/h4-6H,1-3H3,(H,11,12,13)(H,14,15,16)
InChIKeyQHBDPTRZAXNXPP-UHFFFAOYSA-N
MW294.35 g/mol
LogP1.36
Rot. Bonds3

About 2-methyl-5-(2-sulfopropan-2-yl)benzenesulfonic acid

2-methyl-5-(2-sulfopropan-2-yl)benzenesulfonic acid (PubChem CID 91373266) has the molecular formula C10H14O6S2 and a molecular weight of 294.35 g/mol. Its IUPAC name is 2-methyl-5-(2-sulfopropan-2-yl)benzenesulfonic acid.

Molecular Properties

Compound Name2-methyl-5-(2-sulfopropan-2-yl)benzenesulfonic acid
PubChem CID91373266
Molecular FormulaC10H14O6S2
Molecular Weight294.35 g/mol
Exact Mass294.02
IUPAC Name2-methyl-5-(2-sulfopropan-2-yl)benzenesulfonic acid
SMILESCc1ccc(C(C)(C)S(=O)(=O)O)cc1S(=O)(=O)O
InChIInChI=1S/C10H14O6S2/c1-7-4-5-8(6-9(7)17(11,12)13)10(2,3)18(14,15)16/h4-6H,1-3H3,(H,11,12,13)(H,14,15,16)
InChIKeyQHBDPTRZAXNXPP-UHFFFAOYSA-N
XLogP1.36
TPSA108.74 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.35
LogP ≤ 51.36
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2,5-dimethylbenzenesulfonic acid;ethane
CID 144520700
2,5-dimethylbenzenesulfonic acid;hydrochloride
CID 174425760
2,5-dimethylbenzenesulfonic acid;methane
CID 160542047
aluminum tris(5-hydroxy-2-methylbenzenesulfonic acid)
CID 119057750
sodium 5-hydroxy-2-methylbenzenesulfonic acid
CID 76871815
5-chloro-2-methylbenzenesulfonic acid;hydrochloride
CID 88793134
4-tert-butyl-1-methyl-2-methylsulfonylbenzene
CID 123141469
5-isocyano-2-methylbenzenesulfonic acid
CID 58914066
2-methyl-5-propylbenzenesulfonic acid
CID 13258131
5-[2-[4-[4-(4-methoxy-3-sulfobenzoyl)-2-sulfophenoxy]-3-sulfophenyl]propan-2-yl]-2-methylbenzenesulfonic acid
CID 118444024
2-methylbenzenesulfonic acid
CID 6925
acetylene;2,5-dimethylbenzenesulfonic acid;ethane;2,4,5-trimethylbenzenesulfonic acid
CID 144520520

Frequently Asked Questions

What is the IUPAC name of 2-methyl-5-(2-sulfopropan-2-yl)benzenesulfonic acid?
The IUPAC name of 2-methyl-5-(2-sulfopropan-2-yl)benzenesulfonic acid (CID 91373266) is 2-methyl-5-(2-sulfopropan-2-yl)benzenesulfonic acid.
What is the SMILES notation for 2-methyl-5-(2-sulfopropan-2-yl)benzenesulfonic acid?
The canonical SMILES for 2-methyl-5-(2-sulfopropan-2-yl)benzenesulfonic acid is Cc1ccc(C(C)(C)S(=O)(=O)O)cc1S(=O)(=O)O.
What is the InChIKey of 2-methyl-5-(2-sulfopropan-2-yl)benzenesulfonic acid?
The InChIKey is QHBDPTRZAXNXPP-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H14O6S2/c1-7-4-5-8(6-9(7)17(11,12)13)10(2,3)18(14,15)16/h4-6H,1-3H3,(H,11,12,13)(H,14,15,16).
What are the key properties of 2-methyl-5-(2-sulfopropan-2-yl)benzenesulfonic acid?
2-methyl-5-(2-sulfopropan-2-yl)benzenesulfonic acid has a molecular weight of 294.35 g/mol, XLogP of 1.36, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-5-(2-sulfopropan-2-yl)benzenesulfonic acid is sourced from PubChem (CID 91373266), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).