3,8-dimethyl-5-propan-2-ylazulene-1-sulfonic acid

C15H18O3S — CID 2275

💊View drug profile → sodium gualenate
IUPAC3,8-dimethyl-5-propan-2-ylazulene-1-sulfonic acid
SMILESCc1cc(S(=O)(=O)O)c2c(C)ccc(C(C)C)cc1-2
InChIInChI=1S/C15H18O3S/c1-9(2)12-6-5-10(3)15-13(8-12)11(4)7-14(15)19(16,17)18/h5-9H,1-4H3,(H,16,17,18)
InChIKeyVIZXMHCBZLGUET-UHFFFAOYSA-N
MW278.37 g/mol
LogP3.78
Rot. Bonds2

About 3,8-dimethyl-5-propan-2-ylazulene-1-sulfonic acid

3,8-dimethyl-5-propan-2-ylazulene-1-sulfonic acid (PubChem CID 2275) has the molecular formula C15H18O3S and a molecular weight of 278.37 g/mol. Its IUPAC name is 3,8-dimethyl-5-propan-2-ylazulene-1-sulfonic acid.

Molecular Properties

Compound Name3,8-dimethyl-5-propan-2-ylazulene-1-sulfonic acid
PubChem CID2275
Molecular FormulaC15H18O3S
Molecular Weight278.37 g/mol
Exact Mass278.10
IUPAC Name3,8-dimethyl-5-propan-2-ylazulene-1-sulfonic acid
SMILESCc1cc(S(=O)(=O)O)c2c(C)ccc(C(C)C)cc1-2
InChIInChI=1S/C15H18O3S/c1-9(2)12-6-5-10(3)15-13(8-12)11(4)7-14(15)19(16,17)18/h5-9H,1-4H3,(H,16,17,18)
InChIKeyVIZXMHCBZLGUET-UHFFFAOYSA-N
XLogP3.78
TPSA54.37 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.37
LogP ≤ 53.78
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

Sodium Gualenate
CID 23669592
Egualen sodium
CID 23663963
Egualen
CID 65858
Sodium gualenate hydrate
CID 23665552
Ethyl guaiazulene sulfonate
CID 71388501
Sodium 3-(cyclopropylmethyl)-7-propan-2-ylazulene-1-sulfonate
CID 44327854
Azulene SN
CID 152962
Azulenesulfonic acid
CID 9834293
Methylsulfonylazulene
CID 12288477
Sodium azulenesulfonate
CID 23702350
Sodium azulene sulfonate hydrate
CID 71572020
Sodium;3-ethyl-7-propan-2-ylazulene-1-sulfonate;hydrate
CID 91754705

Frequently Asked Questions

What is the IUPAC name of 3,8-dimethyl-5-propan-2-ylazulene-1-sulfonic acid?
The IUPAC name of 3,8-dimethyl-5-propan-2-ylazulene-1-sulfonic acid (CID 2275) is 3,8-dimethyl-5-propan-2-ylazulene-1-sulfonic acid.
What is the SMILES notation for 3,8-dimethyl-5-propan-2-ylazulene-1-sulfonic acid?
The canonical SMILES for 3,8-dimethyl-5-propan-2-ylazulene-1-sulfonic acid is Cc1cc(S(=O)(=O)O)c2c(C)ccc(C(C)C)cc1-2.
What is the InChIKey of 3,8-dimethyl-5-propan-2-ylazulene-1-sulfonic acid?
The InChIKey is VIZXMHCBZLGUET-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H18O3S/c1-9(2)12-6-5-10(3)15-13(8-12)11(4)7-14(15)19(16,17)18/h5-9H,1-4H3,(H,16,17,18).
What are the key properties of 3,8-dimethyl-5-propan-2-ylazulene-1-sulfonic acid?
3,8-dimethyl-5-propan-2-ylazulene-1-sulfonic acid has a molecular weight of 278.37 g/mol, XLogP of 3.78, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3,8-dimethyl-5-propan-2-ylazulene-1-sulfonic acid is sourced from PubChem (CID 2275), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).