[2-chloro-6-methylsulfonyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methanol

C14H20BClO5S — CID 90446935

IUPAC[2-chloro-6-methylsulfonyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methanol
SMILESCC1(C)OB(c2cc(Cl)c(CO)c(S(C)(=O)=O)c2)OC1(C)C
InChIInChI=1S/C14H20BClO5S/c1-13(2)14(3,4)21-15(20-13)9-6-11(16)10(8-17)12(7-9)22(5,18)19/h6-7,17H,8H2,1-5H3
InChIKeyLZQKHLHPUDLORT-UHFFFAOYSA-N
MW346.64 g/mol
LogP1.53
Rot. Bonds3

About [2-chloro-6-methylsulfonyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methanol

[2-chloro-6-methylsulfonyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methanol (PubChem CID 90446935) has the molecular formula C14H20BClO5S and a molecular weight of 346.64 g/mol. Its IUPAC name is [2-chloro-6-methylsulfonyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methanol.

Molecular Properties

Compound Name[2-chloro-6-methylsulfonyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methanol
PubChem CID90446935
Molecular FormulaC14H20BClO5S
Molecular Weight346.64 g/mol
Exact Mass346.08
IUPAC Name[2-chloro-6-methylsulfonyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methanol
SMILESCC1(C)OB(c2cc(Cl)c(CO)c(S(C)(=O)=O)c2)OC1(C)C
InChIInChI=1S/C14H20BClO5S/c1-13(2)14(3,4)21-15(20-13)9-6-11(16)10(8-17)12(7-9)22(5,18)19/h6-7,17H,8H2,1-5H3
InChIKeyLZQKHLHPUDLORT-UHFFFAOYSA-N
XLogP1.53
TPSA72.83 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.64
LogP ≤ 51.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [2-chloro-6-methylsulfonyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methanol?
The IUPAC name of [2-chloro-6-methylsulfonyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methanol (CID 90446935) is [2-chloro-6-methylsulfonyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methanol.
What is the SMILES notation for [2-chloro-6-methylsulfonyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methanol?
The canonical SMILES for [2-chloro-6-methylsulfonyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methanol is CC1(C)OB(c2cc(Cl)c(CO)c(S(C)(=O)=O)c2)OC1(C)C.
What is the InChIKey of [2-chloro-6-methylsulfonyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methanol?
The InChIKey is LZQKHLHPUDLORT-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20BClO5S/c1-13(2)14(3,4)21-15(20-13)9-6-11(16)10(8-17)12(7-9)22(5,18)19/h6-7,17H,8H2,1-5H3.
What are the key properties of [2-chloro-6-methylsulfonyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methanol?
[2-chloro-6-methylsulfonyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methanol has a molecular weight of 346.64 g/mol, XLogP of 1.53, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-chloro-6-methylsulfonyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methanol is sourced from PubChem (CID 90446935), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).