butyl 3-methylsulfonyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzoate

C18H27BO6S — CID 131739855

IUPACbutyl 3-methylsulfonyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzoate
SMILESCCCCOC(=O)c1cc(B2OC(C)(C)C(C)(C)O2)cc(S(C)(=O)=O)c1
InChIInChI=1S/C18H27BO6S/c1-7-8-9-23-16(20)13-10-14(12-15(11-13)26(6,21)22)19-24-17(2,3)18(4,5)25-19/h10-12H,7-9H2,1-6H3
InChIKeyRAKDLMMGZPETJN-UHFFFAOYSA-N
MW382.29 g/mol
LogP2.35
Rot. Bonds6

About butyl 3-methylsulfonyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzoate

butyl 3-methylsulfonyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzoate (PubChem CID 131739855) has the molecular formula C18H27BO6S and a molecular weight of 382.29 g/mol. Its IUPAC name is butyl 3-methylsulfonyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzoate.

Molecular Properties

Compound Namebutyl 3-methylsulfonyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzoate
PubChem CID131739855
Molecular FormulaC18H27BO6S
Molecular Weight382.29 g/mol
Exact Mass382.16
IUPAC Namebutyl 3-methylsulfonyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzoate
SMILESCCCCOC(=O)c1cc(B2OC(C)(C)C(C)(C)O2)cc(S(C)(=O)=O)c1
InChIInChI=1S/C18H27BO6S/c1-7-8-9-23-16(20)13-10-14(12-15(11-13)26(6,21)22)19-24-17(2,3)18(4,5)25-19/h10-12H,7-9H2,1-6H3
InChIKeyRAKDLMMGZPETJN-UHFFFAOYSA-N
XLogP2.35
TPSA78.90 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.29
LogP ≤ 52.35
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

butyl 4-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-N-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]anilino]benzoate
CID 153297483
3-butoxy-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzoic acid
CID 75486531
hexyl 2-[[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3-pyridinyl]sulfonylamino]acetate
CID 123932065
triheptyl benzene-1,3,5-tricarboxylate
CID 139819124
trihexadecyl benzene-1,3,5-tricarboxylate
CID 130473305
acetic acid;bis(hex-5-enyl) 5-[4-[4-[4-[3,5-bis(hex-5-enoxycarbonyl)phenyl]phenyl]phenyl]phenyl]benzene-1,3-dicarboxylate;bis(bis(hex-5-enyl) 5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzene-1,3-dicarboxylate);1,4-bis(4-iodophenyl)benzene;palladium
CID 157320394
methyl 3-(hydroxymethyl)-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzoate
CID 153468884
2-butoxy-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzoic acid
CID 75486551
butyl 4-sulfamoylbenzoate
CID 23274639
butyl N-[2-methoxy-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]carbamate
CID 150975173
methyl 3-(2-methoxypropan-2-yl)-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzoate
CID 123136375
sodium 3-butoxycarbonylbenzenesulfonate
CID 23704490

Frequently Asked Questions

What is the IUPAC name of butyl 3-methylsulfonyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzoate?
The IUPAC name of butyl 3-methylsulfonyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzoate (CID 131739855) is butyl 3-methylsulfonyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzoate.
What is the SMILES notation for butyl 3-methylsulfonyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzoate?
The canonical SMILES for butyl 3-methylsulfonyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzoate is CCCCOC(=O)c1cc(B2OC(C)(C)C(C)(C)O2)cc(S(C)(=O)=O)c1.
What is the InChIKey of butyl 3-methylsulfonyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzoate?
The InChIKey is RAKDLMMGZPETJN-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H27BO6S/c1-7-8-9-23-16(20)13-10-14(12-15(11-13)26(6,21)22)19-24-17(2,3)18(4,5)25-19/h10-12H,7-9H2,1-6H3.
What are the key properties of butyl 3-methylsulfonyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzoate?
butyl 3-methylsulfonyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzoate has a molecular weight of 382.29 g/mol, XLogP of 2.35, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for butyl 3-methylsulfonyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzoate is sourced from PubChem (CID 131739855), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).