2-(4-cyclopropylsulfonyl-2-methoxyphenyl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane

C16H23BO5S — CID 127263808

IUPAC2-(4-cyclopropylsulfonyl-2-methoxyphenyl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
SMILESCOc1cc(S(=O)(=O)C2CC2)ccc1B1OC(C)(C)C(C)(C)O1
InChIInChI=1S/C16H23BO5S/c1-15(2)16(3,4)22-17(21-15)13-9-8-12(10-14(13)20-5)23(18,19)11-6-7-11/h8-11H,6-7H2,1-5H3
InChIKeyBWALQTGRQJQYQW-UHFFFAOYSA-N
MW338.23 g/mol
LogP1.93
Rot. Bonds4

About 2-(4-cyclopropylsulfonyl-2-methoxyphenyl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane

2-(4-cyclopropylsulfonyl-2-methoxyphenyl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane (PubChem CID 127263808) has the molecular formula C16H23BO5S and a molecular weight of 338.23 g/mol. Its IUPAC name is 2-(4-cyclopropylsulfonyl-2-methoxyphenyl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane.

Molecular Properties

Compound Name2-(4-cyclopropylsulfonyl-2-methoxyphenyl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
PubChem CID127263808
Molecular FormulaC16H23BO5S
Molecular Weight338.23 g/mol
Exact Mass338.14
IUPAC Name2-(4-cyclopropylsulfonyl-2-methoxyphenyl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
SMILESCOc1cc(S(=O)(=O)C2CC2)ccc1B1OC(C)(C)C(C)(C)O1
InChIInChI=1S/C16H23BO5S/c1-15(2)16(3,4)22-17(21-15)13-9-8-12(10-14(13)20-5)23(18,19)11-6-7-11/h8-11H,6-7H2,1-5H3
InChIKeyBWALQTGRQJQYQW-UHFFFAOYSA-N
XLogP1.93
TPSA61.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.23
LogP ≤ 51.93
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

2-[4-(difluoromethyl)-2-methoxyphenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
CID 86687755
N-[3-methoxy-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]propane-2-sulfonamide
CID 139592579
2-[2-methoxy-4-[(3R)-oxolan-3-yl]oxyphenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
CID 140889304
2-bromo-4-cyclobutylsulfonyl-1-methoxybenzene
CID 170744029
2-(2-methoxy-4-phenoxyphenyl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
CID 66915674
2-methoxy-5-(4-methylcyclohexyl)sulfonylbenzoic acid
CID 64747948
2-[4-(difluoromethyl)-5-fluoro-2-methoxyphenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
CID 86687746
[3-methoxy-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenoxy]-tri(propan-2-yl)silane
CID 90116676
2-[4-(4-isocyanophenyl)-2-methoxyphenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
CID 171586084
4-methoxy-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2-(trifluoromethyl)pyridine
CID 156750254
2-(2-cyclopentyloxy-4-methylphenyl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
CID 164653939
[4-(1,3-dioxolan-2-yl)-2-methoxy-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl] acetate
CID 58742419

Frequently Asked Questions

What is the IUPAC name of 2-(4-cyclopropylsulfonyl-2-methoxyphenyl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane?
The IUPAC name of 2-(4-cyclopropylsulfonyl-2-methoxyphenyl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane (CID 127263808) is 2-(4-cyclopropylsulfonyl-2-methoxyphenyl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane.
What is the SMILES notation for 2-(4-cyclopropylsulfonyl-2-methoxyphenyl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane?
The canonical SMILES for 2-(4-cyclopropylsulfonyl-2-methoxyphenyl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane is COc1cc(S(=O)(=O)C2CC2)ccc1B1OC(C)(C)C(C)(C)O1.
What is the InChIKey of 2-(4-cyclopropylsulfonyl-2-methoxyphenyl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane?
The InChIKey is BWALQTGRQJQYQW-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H23BO5S/c1-15(2)16(3,4)22-17(21-15)13-9-8-12(10-14(13)20-5)23(18,19)11-6-7-11/h8-11H,6-7H2,1-5H3.
What are the key properties of 2-(4-cyclopropylsulfonyl-2-methoxyphenyl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane?
2-(4-cyclopropylsulfonyl-2-methoxyphenyl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane has a molecular weight of 338.23 g/mol, XLogP of 1.93, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-cyclopropylsulfonyl-2-methoxyphenyl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane is sourced from PubChem (CID 127263808), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).