benzo[b][1]benzothiepine-3-sulfonic acid

C14H10O3S2 — CID 87846057

IUPACbenzo[b][1]benzothiepine-3-sulfonic acid
SMILESO=S(=O)(O)c1ccc2c(c1)C=Cc1ccccc1S2
InChIInChI=1S/C14H10O3S2/c15-19(16,17)12-7-8-14-11(9-12)6-5-10-3-1-2-4-13(10)18-14/h1-9H,(H,15,16,17)
InChIKeyYKTOVXQNWNRLDF-UHFFFAOYSA-N
MW290.37 g/mol
LogP3.57
Rot. Bonds1

About benzo[b][1]benzothiepine-3-sulfonic acid

benzo[b][1]benzothiepine-3-sulfonic acid (PubChem CID 87846057) has the molecular formula C14H10O3S2 and a molecular weight of 290.37 g/mol. Its IUPAC name is benzo[b][1]benzothiepine-3-sulfonic acid.

Molecular Properties

Compound Namebenzo[b][1]benzothiepine-3-sulfonic acid
PubChem CID87846057
Molecular FormulaC14H10O3S2
Molecular Weight290.37 g/mol
Exact Mass290.01
IUPAC Namebenzo[b][1]benzothiepine-3-sulfonic acid
SMILESO=S(=O)(O)c1ccc2c(c1)C=Cc1ccccc1S2
InChIInChI=1S/C14H10O3S2/c15-19(16,17)12-7-8-14-11(9-12)6-5-10-3-1-2-4-13(10)18-14/h1-9H,(H,15,16,17)
InChIKeyYKTOVXQNWNRLDF-UHFFFAOYSA-N
XLogP3.57
TPSA54.37 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.37
LogP ≤ 53.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

sodium;hydride;10H-phenothiazine-2-sulfonic acid
CID 173344375
naphthalene-2-sulfonic acid
CID 8420
tetracene-2-sulfonic acid
CID 21483873
naphthalene-2-sulfonic acid;zinc
CID 87263273
3-hydroxy-4-(2-hydroxyphenyl)benzenesulfonic acid
CID 141399633
CID 88530425
CID 88530425
tetrasodium;5,11,17,23-tetrasulfo-2,8,14,20-tetrathiapentacyclo[19.3.1.13,7.19,13.115,19]octacosa-1(24),3,5,7(28),9,11,13(27),15(26),16,18,21(25),22-dodecaene-25,26,27,28-tetrolate
CID 102316264
CID 87246277
CID 87246277
Dispersing Agent NNO
CID 156594502
2-[4-[4-(4-benzo[b][1]benzothiepin-3-ylphenyl)phenyl]phenyl]-3-phenylquinoxaline
CID 153348354
benzenesulfonic acid
CID 87196622
9,10-dioxoanthracene-2-sulfonic acid;hydrate
CID 87345179

Frequently Asked Questions

What is the IUPAC name of benzo[b][1]benzothiepine-3-sulfonic acid?
The IUPAC name of benzo[b][1]benzothiepine-3-sulfonic acid (CID 87846057) is benzo[b][1]benzothiepine-3-sulfonic acid.
What is the SMILES notation for benzo[b][1]benzothiepine-3-sulfonic acid?
The canonical SMILES for benzo[b][1]benzothiepine-3-sulfonic acid is O=S(=O)(O)c1ccc2c(c1)C=Cc1ccccc1S2.
What is the InChIKey of benzo[b][1]benzothiepine-3-sulfonic acid?
The InChIKey is YKTOVXQNWNRLDF-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H10O3S2/c15-19(16,17)12-7-8-14-11(9-12)6-5-10-3-1-2-4-13(10)18-14/h1-9H,(H,15,16,17).
What are the key properties of benzo[b][1]benzothiepine-3-sulfonic acid?
benzo[b][1]benzothiepine-3-sulfonic acid has a molecular weight of 290.37 g/mol, XLogP of 3.57, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for benzo[b][1]benzothiepine-3-sulfonic acid is sourced from PubChem (CID 87846057), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).