1-benzothiophen-2-yl benzenesulfonate

C14H10O3S2 — CID 87961440

IUPAC1-benzothiophen-2-yl benzenesulfonate
SMILESO=S(=O)(Oc1cc2ccccc2s1)c1ccccc1
InChIInChI=1S/C14H10O3S2/c15-19(16,12-7-2-1-3-8-12)17-14-10-11-6-4-5-9-13(11)18-14/h1-10H
InChIKeyIBDQRIQOCHZCSB-UHFFFAOYSA-N
MW290.37 g/mol
LogP3.67
Rot. Bonds3

About 1-benzothiophen-2-yl benzenesulfonate

1-benzothiophen-2-yl benzenesulfonate (PubChem CID 87961440) has the molecular formula C14H10O3S2 and a molecular weight of 290.37 g/mol. Its IUPAC name is 1-benzothiophen-2-yl benzenesulfonate.

Molecular Properties

Compound Name1-benzothiophen-2-yl benzenesulfonate
PubChem CID87961440
Molecular FormulaC14H10O3S2
Molecular Weight290.37 g/mol
Exact Mass290.01
IUPAC Name1-benzothiophen-2-yl benzenesulfonate
SMILESO=S(=O)(Oc1cc2ccccc2s1)c1ccccc1
InChIInChI=1S/C14H10O3S2/c15-19(16,12-7-2-1-3-8-12)17-14-10-11-6-4-5-9-13(11)18-14/h1-10H
InChIKeyIBDQRIQOCHZCSB-UHFFFAOYSA-N
XLogP3.67
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.37
LogP ≤ 53.67
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

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Related Compounds

methyl 1-benzothiophene-2-sulfonate
CID 89056297
1-benzothiophene-2-sulfonyl chloride
CID 2776333
2-propan-2-yloxy-1-benzothiophene
CID 119090572
sodium 4-(benzenesulfonyloxy)naphthalene-2-sulfonate
CID 23715179
N-(1-benzothiophen-2-yl)-N-(2-phenylethyl)benzenesulfonamide
CID 66907585
(8-aminonaphthalen-1-yl) benzenesulfonate
CID 160741097
2-(ethylsulfonylmethyl)-1-benzothiophene
CID 117172797
(3-chlorophenyl) benzenesulfonate
CID 21122232
fluoro benzenesulfonate
CID 145272167
N-(1-benzothiophen-2-yl)-N-(3-fluoropropyl)benzenesulfonamide
CID 66907160
(2-chlorophenyl) benzenesulfonate
CID 21122233
[5-amino-2-[2-[4-amino-2-(benzenesulfonyloxy)phenyl]ethenyl]phenyl] benzenesulfonate
CID 2749007

Frequently Asked Questions

What is the IUPAC name of 1-benzothiophen-2-yl benzenesulfonate?
The IUPAC name of 1-benzothiophen-2-yl benzenesulfonate (CID 87961440) is 1-benzothiophen-2-yl benzenesulfonate.
What is the SMILES notation for 1-benzothiophen-2-yl benzenesulfonate?
The canonical SMILES for 1-benzothiophen-2-yl benzenesulfonate is O=S(=O)(Oc1cc2ccccc2s1)c1ccccc1.
What is the InChIKey of 1-benzothiophen-2-yl benzenesulfonate?
The InChIKey is IBDQRIQOCHZCSB-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H10O3S2/c15-19(16,12-7-2-1-3-8-12)17-14-10-11-6-4-5-9-13(11)18-14/h1-10H.
What are the key properties of 1-benzothiophen-2-yl benzenesulfonate?
1-benzothiophen-2-yl benzenesulfonate has a molecular weight of 290.37 g/mol, XLogP of 3.67, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-benzothiophen-2-yl benzenesulfonate is sourced from PubChem (CID 87961440), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).