3-(benzenesulfonyl)-5-pentoxy-2,3-dihydro-1-benzothiophene 1,1-dioxide

C19H22O5S2 — CID 22092161

IUPAC3-(benzenesulfonyl)-5-pentoxy-2,3-dihydro-1-benzothiophene 1,1-dioxide
SMILESCCCCCOc1ccc2c(c1)C(S(=O)(=O)c1ccccc1)CS2(=O)=O
InChIInChI=1S/C19H22O5S2/c1-2-3-7-12-24-15-10-11-18-17(13-15)19(14-25(18,20)21)26(22,23)16-8-5-4-6-9-16/h4-6,8-11,13,19H,2-3,7,12,14H2,1H3
InChIKeyBKLNADKNZGRJMF-UHFFFAOYSA-N
MW394.51 g/mol
LogP3.56
Rot. Bonds7

About 3-(benzenesulfonyl)-5-pentoxy-2,3-dihydro-1-benzothiophene 1,1-dioxide

3-(benzenesulfonyl)-5-pentoxy-2,3-dihydro-1-benzothiophene 1,1-dioxide (PubChem CID 22092161) has the molecular formula C19H22O5S2 and a molecular weight of 394.51 g/mol. Its IUPAC name is 3-(benzenesulfonyl)-5-pentoxy-2,3-dihydro-1-benzothiophene 1,1-dioxide.

Molecular Properties

Compound Name3-(benzenesulfonyl)-5-pentoxy-2,3-dihydro-1-benzothiophene 1,1-dioxide
PubChem CID22092161
Molecular FormulaC19H22O5S2
Molecular Weight394.51 g/mol
Exact Mass394.09
IUPAC Name3-(benzenesulfonyl)-5-pentoxy-2,3-dihydro-1-benzothiophene 1,1-dioxide
SMILESCCCCCOc1ccc2c(c1)C(S(=O)(=O)c1ccccc1)CS2(=O)=O
InChIInChI=1S/C19H22O5S2/c1-2-3-7-12-24-15-10-11-18-17(13-15)19(14-25(18,20)21)26(22,23)16-8-5-4-6-9-16/h4-6,8-11,13,19H,2-3,7,12,14H2,1H3
InChIKeyBKLNADKNZGRJMF-UHFFFAOYSA-N
XLogP3.56
TPSA77.51 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.51
LogP ≤ 53.56
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

2-[[3-(benzenesulfonyl)-1,1-dioxo-2,3-dihydro-1-benzothiophen-5-yl]oxy]acetic acid
CID 22091972
6-pentoxy-3-phenylsulfanyl-2,3-dihydro-1-benzothiophene 1,1-dioxide
CID 22092366
3-(benzenesulfonyl)-1,1-dihydroxy-5-methoxy-2,3-dihydro-1-benzothiophene
CID 70000074
[3-(benzenesulfonyl)-4-hexoxy-1,1-dioxo-2,3-dihydro-1-benzothiophen-5-yl]-[4-(2-chlorophenyl)piperazin-1-yl]methanone
CID 22092127
methyl 3-(benzenesulfonyl)-1,1-dihydroxy-4-octoxy-2,3-dihydro-1-benzothiophene-5-carboxylate
CID 70000508
3-[3-(pyridin-3-ylmethoxy)phenyl]sulfonyl-2,3-dihydro-1-benzothiophene 1,1-dioxide
CID 22092008
3-[[3-(benzenesulfonyl)-7-(3-hydroxypropoxy)-1,1-dioxo-2,3-dihydro-1-benzothiophen-4-yl]oxy]propan-1-ol
CID 22092021
1-pentoxy-4-(2-phenylethynyl)benzene
CID 139636214
2-[2-[[3-(benzenesulfonyl)-1,1-dioxo-2,3-dihydro-1-benzothiophen-4-yl]oxy]ethoxy]ethanol
CID 22091955
3-(benzenesulfonyl)-2,3-dihydrothieno[3,2-b]pyridine 1,1-dioxide
CID 22092376
1-butoxy-4-cyclopropylsulfonylbenzene
CID 170120338
ethyl 2-[[3-(benzenesulfonyl)-1,1-dioxo-2,3-dihydro-1-benzothiophen-4-yl]oxy]acetate
CID 22092421

Frequently Asked Questions

What is the IUPAC name of 3-(benzenesulfonyl)-5-pentoxy-2,3-dihydro-1-benzothiophene 1,1-dioxide?
The IUPAC name of 3-(benzenesulfonyl)-5-pentoxy-2,3-dihydro-1-benzothiophene 1,1-dioxide (CID 22092161) is 3-(benzenesulfonyl)-5-pentoxy-2,3-dihydro-1-benzothiophene 1,1-dioxide.
What is the SMILES notation for 3-(benzenesulfonyl)-5-pentoxy-2,3-dihydro-1-benzothiophene 1,1-dioxide?
The canonical SMILES for 3-(benzenesulfonyl)-5-pentoxy-2,3-dihydro-1-benzothiophene 1,1-dioxide is CCCCCOc1ccc2c(c1)C(S(=O)(=O)c1ccccc1)CS2(=O)=O.
What is the InChIKey of 3-(benzenesulfonyl)-5-pentoxy-2,3-dihydro-1-benzothiophene 1,1-dioxide?
The InChIKey is BKLNADKNZGRJMF-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H22O5S2/c1-2-3-7-12-24-15-10-11-18-17(13-15)19(14-25(18,20)21)26(22,23)16-8-5-4-6-9-16/h4-6,8-11,13,19H,2-3,7,12,14H2,1H3.
What are the key properties of 3-(benzenesulfonyl)-5-pentoxy-2,3-dihydro-1-benzothiophene 1,1-dioxide?
3-(benzenesulfonyl)-5-pentoxy-2,3-dihydro-1-benzothiophene 1,1-dioxide has a molecular weight of 394.51 g/mol, XLogP of 3.56, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(benzenesulfonyl)-5-pentoxy-2,3-dihydro-1-benzothiophene 1,1-dioxide is sourced from PubChem (CID 22092161), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).