3-(1-methylbenzo[e][1,2]benzothiazol-2-ium-2-yl)propane-1-sulfonic acid

C15H16NO3S2+ — CID 22332696

IUPAC3-(1-methylbenzo[e][1,2]benzothiazol-2-ium-2-yl)propane-1-sulfonic acid
SMILESCc1c2c(ccc3ccccc32)s[n+]1CCCS(=O)(=O)O
InChIInChI=1S/C15H15NO3S2/c1-11-15-13-6-3-2-5-12(13)7-8-14(15)20-16(11)9-4-10-21(17,18)19/h2-3,5-8H,4,9-10H2,1H3/p+1
InChIKeyRCVSGILRJHCJDC-UHFFFAOYSA-O
MW322.43 g/mol
LogP2.93
Rot. Bonds4

About 3-(1-methylbenzo[e][1,2]benzothiazol-2-ium-2-yl)propane-1-sulfonic acid

3-(1-methylbenzo[e][1,2]benzothiazol-2-ium-2-yl)propane-1-sulfonic acid (PubChem CID 22332696) has the molecular formula C15H16NO3S2+ and a molecular weight of 322.43 g/mol. Its IUPAC name is 3-(1-methylbenzo[e][1,2]benzothiazol-2-ium-2-yl)propane-1-sulfonic acid.

Molecular Properties

Compound Name3-(1-methylbenzo[e][1,2]benzothiazol-2-ium-2-yl)propane-1-sulfonic acid
PubChem CID22332696
Molecular FormulaC15H16NO3S2+
Molecular Weight322.43 g/mol
Exact Mass322.06
IUPAC Name3-(1-methylbenzo[e][1,2]benzothiazol-2-ium-2-yl)propane-1-sulfonic acid
SMILESCc1c2c(ccc3ccccc32)s[n+]1CCCS(=O)(=O)O
InChIInChI=1S/C15H15NO3S2/c1-11-15-13-6-3-2-5-12(13)7-8-14(15)20-16(11)9-4-10-21(17,18)19/h2-3,5-8H,4,9-10H2,1H3/p+1
InChIKeyRCVSGILRJHCJDC-UHFFFAOYSA-O
XLogP2.93
TPSA58.25 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.43
LogP ≤ 52.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-(1-methylbenzo[e][1,2]benzothiazol-2-ium-2-yl)propane-1-sulfonic acid?
The IUPAC name of 3-(1-methylbenzo[e][1,2]benzothiazol-2-ium-2-yl)propane-1-sulfonic acid (CID 22332696) is 3-(1-methylbenzo[e][1,2]benzothiazol-2-ium-2-yl)propane-1-sulfonic acid.
What is the SMILES notation for 3-(1-methylbenzo[e][1,2]benzothiazol-2-ium-2-yl)propane-1-sulfonic acid?
The canonical SMILES for 3-(1-methylbenzo[e][1,2]benzothiazol-2-ium-2-yl)propane-1-sulfonic acid is Cc1c2c(ccc3ccccc32)s[n+]1CCCS(=O)(=O)O.
What is the InChIKey of 3-(1-methylbenzo[e][1,2]benzothiazol-2-ium-2-yl)propane-1-sulfonic acid?
The InChIKey is RCVSGILRJHCJDC-UHFFFAOYSA-O. The full InChI is InChI=1S/C15H15NO3S2/c1-11-15-13-6-3-2-5-12(13)7-8-14(15)20-16(11)9-4-10-21(17,18)19/h2-3,5-8H,4,9-10H2,1H3/p+1.
What are the key properties of 3-(1-methylbenzo[e][1,2]benzothiazol-2-ium-2-yl)propane-1-sulfonic acid?
3-(1-methylbenzo[e][1,2]benzothiazol-2-ium-2-yl)propane-1-sulfonic acid has a molecular weight of 322.43 g/mol, XLogP of 2.93, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1-methylbenzo[e][1,2]benzothiazol-2-ium-2-yl)propane-1-sulfonic acid is sourced from PubChem (CID 22332696), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).