6-methyl-3,4-dihydrobenzo[7]annulene-6-sulfonic acid

C12H14O3S — CID 123340788

IUPAC6-methyl-3,4-dihydrobenzo[7]annulene-6-sulfonic acid
SMILESCC1(S(=O)(=O)O)C=CC=C2C=CCCC2=C1
InChIInChI=1S/C12H14O3S/c1-12(16(13,14)15)8-4-7-10-5-2-3-6-11(10)9-12/h2,4-5,7-9H,3,6H2,1H3,(H,13,14,15)
InChIKeyCCQJABLIJQFOSM-UHFFFAOYSA-N
MW238.31 g/mol
LogP2.41
Rot. Bonds1

About 6-methyl-3,4-dihydrobenzo[7]annulene-6-sulfonic acid

6-methyl-3,4-dihydrobenzo[7]annulene-6-sulfonic acid (PubChem CID 123340788) has the molecular formula C12H14O3S and a molecular weight of 238.31 g/mol. Its IUPAC name is 6-methyl-3,4-dihydrobenzo[7]annulene-6-sulfonic acid.

Molecular Properties

Compound Name6-methyl-3,4-dihydrobenzo[7]annulene-6-sulfonic acid
PubChem CID123340788
Molecular FormulaC12H14O3S
Molecular Weight238.31 g/mol
Exact Mass238.07
IUPAC Name6-methyl-3,4-dihydrobenzo[7]annulene-6-sulfonic acid
SMILESCC1(S(=O)(=O)O)C=CC=C2C=CCCC2=C1
InChIInChI=1S/C12H14O3S/c1-12(16(13,14)15)8-4-7-10-5-2-3-6-11(10)9-12/h2,4-5,7-9H,3,6H2,1H3,(H,13,14,15)
InChIKeyCCQJABLIJQFOSM-UHFFFAOYSA-N
XLogP2.41
TPSA54.37 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500238.31
LogP ≤ 52.41
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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Frequently Asked Questions

What is the IUPAC name of 6-methyl-3,4-dihydrobenzo[7]annulene-6-sulfonic acid?
The IUPAC name of 6-methyl-3,4-dihydrobenzo[7]annulene-6-sulfonic acid (CID 123340788) is 6-methyl-3,4-dihydrobenzo[7]annulene-6-sulfonic acid.
What is the SMILES notation for 6-methyl-3,4-dihydrobenzo[7]annulene-6-sulfonic acid?
The canonical SMILES for 6-methyl-3,4-dihydrobenzo[7]annulene-6-sulfonic acid is CC1(S(=O)(=O)O)C=CC=C2C=CCCC2=C1.
What is the InChIKey of 6-methyl-3,4-dihydrobenzo[7]annulene-6-sulfonic acid?
The InChIKey is CCQJABLIJQFOSM-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14O3S/c1-12(16(13,14)15)8-4-7-10-5-2-3-6-11(10)9-12/h2,4-5,7-9H,3,6H2,1H3,(H,13,14,15).
What are the key properties of 6-methyl-3,4-dihydrobenzo[7]annulene-6-sulfonic acid?
6-methyl-3,4-dihydrobenzo[7]annulene-6-sulfonic acid has a molecular weight of 238.31 g/mol, XLogP of 2.41, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 6-methyl-3,4-dihydrobenzo[7]annulene-6-sulfonic acid is sourced from PubChem (CID 123340788), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).