1-butyl-2-methylsulfonylbenzene;1-butyl-3-methylsulfonylbenzene;1-butyl-4-methylsulfonylbenzene;methyl 2-butylbenzoate;methyl 3-butylbenzoate;methyl 4-butylbenzoate

C69H96O12S3 — CID 161472161

IUPAC1-butyl-2-methylsulfonylbenzene;1-butyl-3-methylsulfonylbenzene;1-butyl-4-methylsulfonylbenzene;methyl 2-butylbenzoate;methyl 3-butylbenzoate;methyl 4-butylbenzoate
SMILESCCCCc1ccc(C(=O)OC)cc1.CCCCc1ccc(S(C)(=O)=O)cc1.CCCCc1cccc(C(=O)OC)c1.CCCCc1cccc(S(C)(=O)=O)c1.CCCCc1ccccc1C(=O)OC.CCCCc1ccccc1S(C)(=O)=O
InChIInChI=1S/3C12H16O2.3C11H16O2S/c1-3-4-7-10-8-5-6-9-11(10)12(13)14-2;1-3-4-6-10-7-5-8-11(9-10)12(13)14-2;1-3-4-5-10-6-8-11(9-7-10)12(13)14-2;1-3-4-7-10-8-5-6-9-11(10)14(2,12)13;1-3-4-6-10-7-5-8-11(9-10)14(2,12)13;1-3-4-5-10-6-8-11(9-7-10)14(2,12)13/h5-6,8-9H,3-4,7H2,1-2H3;5,7-9H,3-4,6H2,1-2H3;6-9H,3-5H2,1-2H3;5-6,8-9H,3-4,7H2,1-2H3;5,7-9H,3-4,6H2,1-2H3;6-9H,3-5H2,1-2H3
InChIKeyWDFUUOWOMIDUAF-UHFFFAOYSA-N
MW1213.72 g/mol
LogP15.75
Rot. Bonds24

About 1-butyl-2-methylsulfonylbenzene;1-butyl-3-methylsulfonylbenzene;1-butyl-4-methylsulfonylbenzene;methyl 2-butylbenzoate;methyl 3-butylbenzoate;methyl 4-butylbenzoate

1-butyl-2-methylsulfonylbenzene;1-butyl-3-methylsulfonylbenzene;1-butyl-4-methylsulfonylbenzene;methyl 2-butylbenzoate;methyl 3-butylbenzoate;methyl 4-butylbenzoate (PubChem CID 161472161) has the molecular formula C69H96O12S3 and a molecular weight of 1213.72 g/mol. Its IUPAC name is 1-butyl-2-methylsulfonylbenzene;1-butyl-3-methylsulfonylbenzene;1-butyl-4-methylsulfonylbenzene;methyl 2-butylbenzoate;methyl 3-butylbenzoate;methyl 4-butylbenzoate.

Molecular Properties

Compound Name1-butyl-2-methylsulfonylbenzene;1-butyl-3-methylsulfonylbenzene;1-butyl-4-methylsulfonylbenzene;methyl 2-butylbenzoate;methyl 3-butylbenzoate;methyl 4-butylbenzoate
PubChem CID161472161
Molecular FormulaC69H96O12S3
Molecular Weight1213.72 g/mol
Exact Mass1212.61
IUPAC Name1-butyl-2-methylsulfonylbenzene;1-butyl-3-methylsulfonylbenzene;1-butyl-4-methylsulfonylbenzene;methyl 2-butylbenzoate;methyl 3-butylbenzoate;methyl 4-butylbenzoate
SMILESCCCCc1ccc(C(=O)OC)cc1.CCCCc1ccc(S(C)(=O)=O)cc1.CCCCc1cccc(C(=O)OC)c1.CCCCc1cccc(S(C)(=O)=O)c1.CCCCc1ccccc1C(=O)OC.CCCCc1ccccc1S(C)(=O)=O
InChIInChI=1S/3C12H16O2.3C11H16O2S/c1-3-4-7-10-8-5-6-9-11(10)12(13)14-2;1-3-4-6-10-7-5-8-11(9-10)12(13)14-2;1-3-4-5-10-6-8-11(9-7-10)12(13)14-2;1-3-4-7-10-8-5-6-9-11(10)14(2,12)13;1-3-4-6-10-7-5-8-11(9-10)14(2,12)13;1-3-4-5-10-6-8-11(9-7-10)14(2,12)13/h5-6,8-9H,3-4,7H2,1-2H3;5,7-9H,3-4,6H2,1-2H3;6-9H,3-5H2,1-2H3;5-6,8-9H,3-4,7H2,1-2H3;5,7-9H,3-4,6H2,1-2H3;6-9H,3-5H2,1-2H3
InChIKeyWDFUUOWOMIDUAF-UHFFFAOYSA-N
XLogP15.75
TPSA181.32 Ų
H-Bond Donors
H-Bond Acceptors12
Rotatable Bonds24
Heavy Atoms84
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001213.72
LogP ≤ 515.75
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}

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Related Compounds

9-Naphthalen-2-ylsulfonylnona-2,7-diynyl anthracene-2-carboxylate
CID 44326753
9-Naphthalen-2-ylsulfonylnona-2,7-diynyl anthracene-1-carboxylate
CID 44326767
10-Naphthalen-2-ylsulfonyldeca-2,8-diynyl 9,10-dioxoanthracene-2-carboxylate
CID 44326859
10-Naphthalen-2-ylsulfonyldeca-2,8-diynyl anthracene-2-carboxylate
CID 44326883
9-Naphthalen-2-ylsulfonylnona-2,7-diynyl 9,10-dioxoanthracene-2-carboxylate
CID 44326978
11-(Benzenesulfonyl)undeca-2,9-diynyl anthracene-1-carboxylate
CID 44326989
11-Naphthalen-2-ylsulfonylundeca-2,9-diynyl anthracene-1-carboxylate
CID 44326991
10-Naphthalen-2-ylsulfonyldeca-2,8-diynyl anthracene-1-carboxylate
CID 44326994
11-Naphthalen-2-ylsulfonylundeca-2,9-diynyl anthracene-2-carboxylate
CID 44327004
11-Naphthalen-2-ylsulfonylundeca-2,9-diynyl 9,10-dioxoanthracene-2-carboxylate
CID 44327130
11-(Benzenesulfonyl)undeca-2,9-diynyl anthracene-2-carboxylate
CID 44327203
Methyl 3-(4-methylsulfonylphenyl)-4-phenylbenzoate
CID 44384322

Frequently Asked Questions

What is the IUPAC name of 1-butyl-2-methylsulfonylbenzene;1-butyl-3-methylsulfonylbenzene;1-butyl-4-methylsulfonylbenzene;methyl 2-butylbenzoate;methyl 3-butylbenzoate;methyl 4-butylbenzoate?
The IUPAC name of 1-butyl-2-methylsulfonylbenzene;1-butyl-3-methylsulfonylbenzene;1-butyl-4-methylsulfonylbenzene;methyl 2-butylbenzoate;methyl 3-butylbenzoate;methyl 4-butylbenzoate (CID 161472161) is 1-butyl-2-methylsulfonylbenzene;1-butyl-3-methylsulfonylbenzene;1-butyl-4-methylsulfonylbenzene;methyl 2-butylbenzoate;methyl 3-butylbenzoate;methyl 4-butylbenzoate.
What is the SMILES notation for 1-butyl-2-methylsulfonylbenzene;1-butyl-3-methylsulfonylbenzene;1-butyl-4-methylsulfonylbenzene;methyl 2-butylbenzoate;methyl 3-butylbenzoate;methyl 4-butylbenzoate?
The canonical SMILES for 1-butyl-2-methylsulfonylbenzene;1-butyl-3-methylsulfonylbenzene;1-butyl-4-methylsulfonylbenzene;methyl 2-butylbenzoate;methyl 3-butylbenzoate;methyl 4-butylbenzoate is CCCCc1ccc(C(=O)OC)cc1.CCCCc1ccc(S(C)(=O)=O)cc1.CCCCc1cccc(C(=O)OC)c1.CCCCc1cccc(S(C)(=O)=O)c1.CCCCc1ccccc1C(=O)OC.CCCCc1ccccc1S(C)(=O)=O.
What is the InChIKey of 1-butyl-2-methylsulfonylbenzene;1-butyl-3-methylsulfonylbenzene;1-butyl-4-methylsulfonylbenzene;methyl 2-butylbenzoate;methyl 3-butylbenzoate;methyl 4-butylbenzoate?
The InChIKey is WDFUUOWOMIDUAF-UHFFFAOYSA-N. The full InChI is InChI=1S/3C12H16O2.3C11H16O2S/c1-3-4-7-10-8-5-6-9-11(10)12(13)14-2;1-3-4-6-10-7-5-8-11(9-10)12(13)14-2;1-3-4-5-10-6-8-11(9-7-10)12(13)14-2;1-3-4-7-10-8-5-6-9-11(10)14(2,12)13;1-3-4-6-10-7-5-8-11(9-10)14(2,12)13;1-3-4-5-10-6-8-11(9-7-10)14(2,12)13/h5-6,8-9H,3-4,7H2,1-2H3;5,7-9H,3-4,6H2,1-2H3;6-9H,3-5H2,1-2H3;5-6,8-9H,3-4,7H2,1-2H3;5,7-9H,3-4,6H2,1-2H3;6-9H,3-5H2,1-2H3.
What are the key properties of 1-butyl-2-methylsulfonylbenzene;1-butyl-3-methylsulfonylbenzene;1-butyl-4-methylsulfonylbenzene;methyl 2-butylbenzoate;methyl 3-butylbenzoate;methyl 4-butylbenzoate?
1-butyl-2-methylsulfonylbenzene;1-butyl-3-methylsulfonylbenzene;1-butyl-4-methylsulfonylbenzene;methyl 2-butylbenzoate;methyl 3-butylbenzoate;methyl 4-butylbenzoate has a molecular weight of 1213.72 g/mol, XLogP of 15.75, 24 rotatable bonds, 0 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 1-butyl-2-methylsulfonylbenzene;1-butyl-3-methylsulfonylbenzene;1-butyl-4-methylsulfonylbenzene;methyl 2-butylbenzoate;methyl 3-butylbenzoate;methyl 4-butylbenzoate is sourced from PubChem (CID 161472161), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).