methyl 3-(benzenesulfonyl)-1,1-dihydroxy-4-octoxy-2,3-dihydro-1-benzothiophene-5-carboxylate

C24H32O7S2 — CID 70000508

IUPACmethyl 3-(benzenesulfonyl)-1,1-dihydroxy-4-octoxy-2,3-dihydro-1-benzothiophene-5-carboxylate
SMILESCCCCCCCCOc1c(C(=O)OC)ccc2c1C(S(=O)(=O)c1ccccc1)CS2(O)O
InChIInChI=1S/C24H32O7S2/c1-3-4-5-6-7-11-16-31-23-19(24(25)30-2)14-15-20-22(23)21(17-32(20,26)27)33(28,29)18-12-9-8-10-13-18/h8-10,12-15,21,26-27H,3-7,11,16-17H2,1-2H3
InChIKeyHNQDBMGBCJLFTN-UHFFFAOYSA-N
MW496.65 g/mol
LogP5.85
Rot. Bonds11

About methyl 3-(benzenesulfonyl)-1,1-dihydroxy-4-octoxy-2,3-dihydro-1-benzothiophene-5-carboxylate

methyl 3-(benzenesulfonyl)-1,1-dihydroxy-4-octoxy-2,3-dihydro-1-benzothiophene-5-carboxylate (PubChem CID 70000508) has the molecular formula C24H32O7S2 and a molecular weight of 496.65 g/mol. Its IUPAC name is methyl 3-(benzenesulfonyl)-1,1-dihydroxy-4-octoxy-2,3-dihydro-1-benzothiophene-5-carboxylate.

Molecular Properties

Compound Namemethyl 3-(benzenesulfonyl)-1,1-dihydroxy-4-octoxy-2,3-dihydro-1-benzothiophene-5-carboxylate
PubChem CID70000508
Molecular FormulaC24H32O7S2
Molecular Weight496.65 g/mol
Exact Mass496.16
IUPAC Namemethyl 3-(benzenesulfonyl)-1,1-dihydroxy-4-octoxy-2,3-dihydro-1-benzothiophene-5-carboxylate
SMILESCCCCCCCCOc1c(C(=O)OC)ccc2c1C(S(=O)(=O)c1ccccc1)CS2(O)O
InChIInChI=1S/C24H32O7S2/c1-3-4-5-6-7-11-16-31-23-19(24(25)30-2)14-15-20-22(23)21(17-32(20,26)27)33(28,29)18-12-9-8-10-13-18/h8-10,12-15,21,26-27H,3-7,11,16-17H2,1-2H3
InChIKeyHNQDBMGBCJLFTN-UHFFFAOYSA-N
XLogP5.85
TPSA110.13 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500496.65
LogP ≤ 55.85
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze methyl 3-(benzenesulfonyl)-1,1-dihydroxy-4-octoxy-2,3-dihydro-1-benzothiophene-5-carboxylate with MolForge

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Related Compounds

[3-(benzenesulfonyl)-4-hexoxy-1,1-dioxo-2,3-dihydro-1-benzothiophen-5-yl]-[4-(2-chlorophenyl)piperazin-1-yl]methanone
CID 22092127
[3-(benzenesulfonyl)-4-butoxy-1,1-dioxo-2,3-dihydro-1-benzothiophen-5-yl]-[4-[2-(2-chlorophenyl)ethyl]piperazin-1-yl]methanone
CID 59060169
methyl 3-hydroxy-2-tetradecoxybenzoate
CID 19014178
3-(benzenesulfonyl)-5-pentoxy-2,3-dihydro-1-benzothiophene 1,1-dioxide
CID 22092161
3-(benzenesulfonyl)-1,1-dihydroxy-5-methoxy-2,3-dihydro-1-benzothiophene
CID 70000074
1-[3-(benzenesulfonyl)-1,1-dihydroxy-2,3-dihydro-1-benzothiophen-4-yl]-N,N-dimethylmethanamine;hydrochloride
CID 70009145
tetramethyl 9,10-didodecoxyanthracene-2,3,6,7-tetracarboxylate
CID 2747939
dimethyl benzene-1,2-dicarboxylate;octadecyl benzoate
CID 69347362
1-O-methyl 2-O-tetradecyl benzene-1,2-dicarboxylate
CID 6424480
CID 162312905
CID 162312905
methyl 2-hexoxy-3-(2-phenylmethoxyphenyl)benzoate
CID 67882728
methyl 2-[(4-hexadecoxyphenyl)sulfonylamino]benzoate
CID 15002142

Frequently Asked Questions

What is the IUPAC name of methyl 3-(benzenesulfonyl)-1,1-dihydroxy-4-octoxy-2,3-dihydro-1-benzothiophene-5-carboxylate?
The IUPAC name of methyl 3-(benzenesulfonyl)-1,1-dihydroxy-4-octoxy-2,3-dihydro-1-benzothiophene-5-carboxylate (CID 70000508) is methyl 3-(benzenesulfonyl)-1,1-dihydroxy-4-octoxy-2,3-dihydro-1-benzothiophene-5-carboxylate.
What is the SMILES notation for methyl 3-(benzenesulfonyl)-1,1-dihydroxy-4-octoxy-2,3-dihydro-1-benzothiophene-5-carboxylate?
The canonical SMILES for methyl 3-(benzenesulfonyl)-1,1-dihydroxy-4-octoxy-2,3-dihydro-1-benzothiophene-5-carboxylate is CCCCCCCCOc1c(C(=O)OC)ccc2c1C(S(=O)(=O)c1ccccc1)CS2(O)O.
What is the InChIKey of methyl 3-(benzenesulfonyl)-1,1-dihydroxy-4-octoxy-2,3-dihydro-1-benzothiophene-5-carboxylate?
The InChIKey is HNQDBMGBCJLFTN-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H32O7S2/c1-3-4-5-6-7-11-16-31-23-19(24(25)30-2)14-15-20-22(23)21(17-32(20,26)27)33(28,29)18-12-9-8-10-13-18/h8-10,12-15,21,26-27H,3-7,11,16-17H2,1-2H3.
What are the key properties of methyl 3-(benzenesulfonyl)-1,1-dihydroxy-4-octoxy-2,3-dihydro-1-benzothiophene-5-carboxylate?
methyl 3-(benzenesulfonyl)-1,1-dihydroxy-4-octoxy-2,3-dihydro-1-benzothiophene-5-carboxylate has a molecular weight of 496.65 g/mol, XLogP of 5.85, 11 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-(benzenesulfonyl)-1,1-dihydroxy-4-octoxy-2,3-dihydro-1-benzothiophene-5-carboxylate is sourced from PubChem (CID 70000508), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).