azulene;4-methylbenzenesulfonic acid

C17H16O3S — CID 172756596

IUPACazulene;4-methylbenzenesulfonic acid
SMILESCc1ccc(S(=O)(=O)O)cc1.c1ccc2cccc-2cc1
InChIInChI=1S/C10H8.C7H8O3S/c1-2-5-9-7-4-8-10(9)6-3-1;1-6-2-4-7(5-3-6)11(8,9)10/h1-8H;2-5H,1H3,(H,8,9,10)
InChIKeyLCLMPRWVVUKNOE-UHFFFAOYSA-N
MW300.38 g/mol
LogP4.03
Rot. Bonds1

About azulene;4-methylbenzenesulfonic acid

azulene;4-methylbenzenesulfonic acid (PubChem CID 172756596) has the molecular formula C17H16O3S and a molecular weight of 300.38 g/mol. Its IUPAC name is azulene;4-methylbenzenesulfonic acid.

Molecular Properties

Compound Nameazulene;4-methylbenzenesulfonic acid
PubChem CID172756596
Molecular FormulaC17H16O3S
Molecular Weight300.38 g/mol
Exact Mass300.08
IUPAC Nameazulene;4-methylbenzenesulfonic acid
SMILESCc1ccc(S(=O)(=O)O)cc1.c1ccc2cccc-2cc1
InChIInChI=1S/C10H8.C7H8O3S/c1-2-5-9-7-4-8-10(9)6-3-1;1-6-2-4-7(5-3-6)11(8,9)10/h1-8H;2-5H,1H3,(H,8,9,10)
InChIKeyLCLMPRWVVUKNOE-UHFFFAOYSA-N
XLogP4.03
TPSA54.37 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.38
LogP ≤ 54.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

benzene;4-methylbenzenesulfonic acid
CID 22637252
calcium;hydride;4-phenylbenzenesulfonic acid
CID 173436873
4-methylbenzenesulfonic acid
CID 157221593
4-methylbenzenesulfonic acid;hydrobromide
CID 87724042
λ2-stannane;4-methylbenzenesulfonic acid
CID 173313269
CID 6371597
CID 6371597
4-methylbenzenesulfonic acid;phthalic acid
CID 87829306
1-methyl-4-(4-phenylphenyl)sulfonylbenzene
CID 2801718
1-methyl-4-[4-(4-phenylphenyl)sulfonylphenyl]benzene
CID 58526721
azane;4-methylbenzenesulfonic acid;hydrate
CID 87973171
methanol;4-methylbenzenesulfonic acid;nickel
CID 162157785
(125I)iodomethane;4-methylbenzenesulfonic acid
CID 158752448

Frequently Asked Questions

What is the IUPAC name of azulene;4-methylbenzenesulfonic acid?
The IUPAC name of azulene;4-methylbenzenesulfonic acid (CID 172756596) is azulene;4-methylbenzenesulfonic acid.
What is the SMILES notation for azulene;4-methylbenzenesulfonic acid?
The canonical SMILES for azulene;4-methylbenzenesulfonic acid is Cc1ccc(S(=O)(=O)O)cc1.c1ccc2cccc-2cc1.
What is the InChIKey of azulene;4-methylbenzenesulfonic acid?
The InChIKey is LCLMPRWVVUKNOE-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H8.C7H8O3S/c1-2-5-9-7-4-8-10(9)6-3-1;1-6-2-4-7(5-3-6)11(8,9)10/h1-8H;2-5H,1H3,(H,8,9,10).
What are the key properties of azulene;4-methylbenzenesulfonic acid?
azulene;4-methylbenzenesulfonic acid has a molecular weight of 300.38 g/mol, XLogP of 4.03, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for azulene;4-methylbenzenesulfonic acid is sourced from PubChem (CID 172756596), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).