9H-carbazole;4-methylbenzenesulfonic acid

C19H17NO3S — CID 173038183

IUPAC9H-carbazole;4-methylbenzenesulfonic acid
SMILESCc1ccc(S(=O)(=O)O)cc1.c1ccc2c(c1)[nH]c1ccccc12
InChIInChI=1S/C12H9N.C7H8O3S/c1-3-7-11-9(5-1)10-6-2-4-8-12(10)13-11;1-6-2-4-7(5-3-6)11(8,9)10/h1-8,13H;2-5H,1H3,(H,8,9,10)
InChIKeySWKWXZZISWVISE-UHFFFAOYSA-N
MW339.42 g/mol
LogP4.56
Rot. Bonds1

About 9H-carbazole;4-methylbenzenesulfonic acid

9H-carbazole;4-methylbenzenesulfonic acid (PubChem CID 173038183) has the molecular formula C19H17NO3S and a molecular weight of 339.42 g/mol. Its IUPAC name is 9H-carbazole;4-methylbenzenesulfonic acid.

Molecular Properties

Compound Name9H-carbazole;4-methylbenzenesulfonic acid
PubChem CID173038183
Molecular FormulaC19H17NO3S
Molecular Weight339.42 g/mol
Exact Mass339.09
IUPAC Name9H-carbazole;4-methylbenzenesulfonic acid
SMILESCc1ccc(S(=O)(=O)O)cc1.c1ccc2c(c1)[nH]c1ccccc12
InChIInChI=1S/C12H9N.C7H8O3S/c1-3-7-11-9(5-1)10-6-2-4-8-12(10)13-11;1-6-2-4-7(5-3-6)11(8,9)10/h1-8,13H;2-5H,1H3,(H,8,9,10)
InChIKeySWKWXZZISWVISE-UHFFFAOYSA-N
XLogP4.56
TPSA70.16 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.42
LogP ≤ 54.56
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

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CID 175141625
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Frequently Asked Questions

What is the IUPAC name of 9H-carbazole;4-methylbenzenesulfonic acid?
The IUPAC name of 9H-carbazole;4-methylbenzenesulfonic acid (CID 173038183) is 9H-carbazole;4-methylbenzenesulfonic acid.
What is the SMILES notation for 9H-carbazole;4-methylbenzenesulfonic acid?
The canonical SMILES for 9H-carbazole;4-methylbenzenesulfonic acid is Cc1ccc(S(=O)(=O)O)cc1.c1ccc2c(c1)[nH]c1ccccc12.
What is the InChIKey of 9H-carbazole;4-methylbenzenesulfonic acid?
The InChIKey is SWKWXZZISWVISE-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H9N.C7H8O3S/c1-3-7-11-9(5-1)10-6-2-4-8-12(10)13-11;1-6-2-4-7(5-3-6)11(8,9)10/h1-8,13H;2-5H,1H3,(H,8,9,10).
What are the key properties of 9H-carbazole;4-methylbenzenesulfonic acid?
9H-carbazole;4-methylbenzenesulfonic acid has a molecular weight of 339.42 g/mol, XLogP of 4.56, 1 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 9H-carbazole;4-methylbenzenesulfonic acid is sourced from PubChem (CID 173038183), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).