3-propan-2-yl-1,2,3,4-tetrahydronaphthalene-1,2-disulfonic acid

C13H18O6S2 — CID 91131682

IUPAC3-propan-2-yl-1,2,3,4-tetrahydronaphthalene-1,2-disulfonic acid
SMILESCC(C)C1Cc2ccccc2C(S(=O)(=O)O)C1S(=O)(=O)O
InChIInChI=1S/C13H18O6S2/c1-8(2)11-7-9-5-3-4-6-10(9)12(20(14,15)16)13(11)21(17,18)19/h3-6,8,11-13H,7H2,1-2H3,(H,14,15,16)(H,17,18,19)
InChIKeyFZEMNAAXLQXTCH-UHFFFAOYSA-N
MW334.42 g/mol
LogP1.70
Rot. Bonds3

About 3-propan-2-yl-1,2,3,4-tetrahydronaphthalene-1,2-disulfonic acid

3-propan-2-yl-1,2,3,4-tetrahydronaphthalene-1,2-disulfonic acid (PubChem CID 91131682) has the molecular formula C13H18O6S2 and a molecular weight of 334.42 g/mol. Its IUPAC name is 3-propan-2-yl-1,2,3,4-tetrahydronaphthalene-1,2-disulfonic acid.

Molecular Properties

Compound Name3-propan-2-yl-1,2,3,4-tetrahydronaphthalene-1,2-disulfonic acid
PubChem CID91131682
Molecular FormulaC13H18O6S2
Molecular Weight334.42 g/mol
Exact Mass334.05
IUPAC Name3-propan-2-yl-1,2,3,4-tetrahydronaphthalene-1,2-disulfonic acid
SMILESCC(C)C1Cc2ccccc2C(S(=O)(=O)O)C1S(=O)(=O)O
InChIInChI=1S/C13H18O6S2/c1-8(2)11-7-9-5-3-4-6-10(9)12(20(14,15)16)13(11)21(17,18)19/h3-6,8,11-13H,7H2,1-2H3,(H,14,15,16)(H,17,18,19)
InChIKeyFZEMNAAXLQXTCH-UHFFFAOYSA-N
XLogP1.70
TPSA108.74 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.42
LogP ≤ 51.70
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

2,3-di(propan-2-yl)-1,2,3,4-tetrahydronaphthalene
CID 23532958
(2R,3R)-3-methyl-4-methylsulfonyl-1,2,3,4-tetrahydronaphthalene-2-carboxylic acid
CID 144958529
N-(7-bicyclo[4.2.0]octa-1,3,5-trienyl)methanesulfonamide
CID 130687139
1-(propan-2-ylsulfamoylamino)-2,3-dihydro-1H-inden-2-ol
CID 115969830
1-methyl-2,3-dihydro-1H-indene-2-sulfonyl chloride
CID 164654698
N-[(1S,2R)-2-hydroxy-2,3-dihydro-1H-inden-1-yl]-2-methylpropane-1-sulfonamide
CID 103834195
N-(2-bromo-2,3-dihydro-1H-inden-1-yl)-2-methylsulfonylpropanamide
CID 114983105
(2R)-1-(7-bicyclo[4.2.0]octa-1,3,5-trienylmethylamino)propan-2-ol
CID 106932270
N-[(1S,2R)-2-hydroxy-2,3-dihydro-1H-inden-1-yl]methanesulfonamide
CID 103684490
N-[(1R,2S)-2-hydroxy-2,3-dihydro-1H-inden-1-yl]methanesulfonamide
CID 103684497
N-methyl-2-(2-methylpropylsulfonyl)-2,3-dihydro-1H-inden-1-amine
CID 64646020
N-(2-amino-2,3-dihydro-1H-inden-1-yl)propane-2-sulfonamide
CID 63767365

Frequently Asked Questions

What is the IUPAC name of 3-propan-2-yl-1,2,3,4-tetrahydronaphthalene-1,2-disulfonic acid?
The IUPAC name of 3-propan-2-yl-1,2,3,4-tetrahydronaphthalene-1,2-disulfonic acid (CID 91131682) is 3-propan-2-yl-1,2,3,4-tetrahydronaphthalene-1,2-disulfonic acid.
What is the SMILES notation for 3-propan-2-yl-1,2,3,4-tetrahydronaphthalene-1,2-disulfonic acid?
The canonical SMILES for 3-propan-2-yl-1,2,3,4-tetrahydronaphthalene-1,2-disulfonic acid is CC(C)C1Cc2ccccc2C(S(=O)(=O)O)C1S(=O)(=O)O.
What is the InChIKey of 3-propan-2-yl-1,2,3,4-tetrahydronaphthalene-1,2-disulfonic acid?
The InChIKey is FZEMNAAXLQXTCH-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18O6S2/c1-8(2)11-7-9-5-3-4-6-10(9)12(20(14,15)16)13(11)21(17,18)19/h3-6,8,11-13H,7H2,1-2H3,(H,14,15,16)(H,17,18,19).
What are the key properties of 3-propan-2-yl-1,2,3,4-tetrahydronaphthalene-1,2-disulfonic acid?
3-propan-2-yl-1,2,3,4-tetrahydronaphthalene-1,2-disulfonic acid has a molecular weight of 334.42 g/mol, XLogP of 1.70, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-propan-2-yl-1,2,3,4-tetrahydronaphthalene-1,2-disulfonic acid is sourced from PubChem (CID 91131682), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).