carbon dioxide;1-hydroxy-6-[(4-methyl-2-propylphenyl)sulfonylmethyl]-3H-2,1-benzoxaborole

C19H21BO6S — CID 123958905

IUPACcarbon dioxide;1-hydroxy-6-[(4-methyl-2-propylphenyl)sulfonylmethyl]-3H-2,1-benzoxaborole
SMILESCCCc1cc(C)ccc1S(=O)(=O)Cc1ccc2c(c1)B(O)OC2.O=C=O
InChIInChI=1S/C18H21BO4S.CO2/c1-3-4-15-9-13(2)5-8-18(15)24(21,22)12-14-6-7-16-11-23-19(20)17(16)10-14;2-1-3/h5-10,20H,3-4,11-12H2,1-2H3;
InChIKeyLCCIUQWBYDXYRW-UHFFFAOYSA-N
MW388.25 g/mol
LogP1.56
Rot. Bonds5

About carbon dioxide;1-hydroxy-6-[(4-methyl-2-propylphenyl)sulfonylmethyl]-3H-2,1-benzoxaborole

carbon dioxide;1-hydroxy-6-[(4-methyl-2-propylphenyl)sulfonylmethyl]-3H-2,1-benzoxaborole (PubChem CID 123958905) has the molecular formula C19H21BO6S and a molecular weight of 388.25 g/mol. Its IUPAC name is carbon dioxide;1-hydroxy-6-[(4-methyl-2-propylphenyl)sulfonylmethyl]-3H-2,1-benzoxaborole.

Molecular Properties

Compound Namecarbon dioxide;1-hydroxy-6-[(4-methyl-2-propylphenyl)sulfonylmethyl]-3H-2,1-benzoxaborole
PubChem CID123958905
Molecular FormulaC19H21BO6S
Molecular Weight388.25 g/mol
Exact Mass388.12
IUPAC Namecarbon dioxide;1-hydroxy-6-[(4-methyl-2-propylphenyl)sulfonylmethyl]-3H-2,1-benzoxaborole
SMILESCCCc1cc(C)ccc1S(=O)(=O)Cc1ccc2c(c1)B(O)OC2.O=C=O
InChIInChI=1S/C18H21BO4S.CO2/c1-3-4-15-9-13(2)5-8-18(15)24(21,22)12-14-6-7-16-11-23-19(20)17(16)10-14;2-1-3/h5-10,20H,3-4,11-12H2,1-2H3;
InChIKeyLCCIUQWBYDXYRW-UHFFFAOYSA-N
XLogP1.56
TPSA97.74 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.25
LogP ≤ 51.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

1-hydroxy-6-[(2,4,6-trimethylphenyl)sulfonylmethyl]-3H-2,1-benzoxaborole
CID 58413829
4-[5-amino-2-[(1-hydroxy-3H-2,1-benzoxaborol-6-yl)methylsulfonyl]phenyl]butan-2-one
CID 58343983
1-[4-[(1-hydroxy-3H-2,1-benzoxaborol-6-yl)methylsulfonyl]-2,5-dimethylphenyl]propan-2-one
CID 58413752
azane;ethyl 3-[5-amino-2-[(1-hydroxy-3H-2,1-benzoxaborol-6-yl)methylsulfonyl]phenyl]propanoate;ethyl 3-[2-[(1-hydroxy-3H-2,1-benzoxaborol-6-yl)methylsulfonyl]-5-(2-oxopropyl)phenyl]propanoate;methanol;methyl 3-[5-amino-2-[(1-hydroxy-3H-2,1-benzoxaborol-6-yl)methylsulfonyl]phenyl]propanoate
CID 161381903
1-[4-[(1-hydroxy-3H-2,1-benzoxaborol-6-yl)methylsulfonyl]-3-(1,3-oxazol-2-ylmethyl)phenyl]propan-2-one
CID 58344015
3-[(5-ethyl-1,3,4-oxadiazol-2-yl)methyl]-4-[(1-hydroxy-3H-2,1-benzoxaborol-6-yl)methylsulfonyl]aniline;1-[3-[(5-ethyl-1,3,4-oxadiazol-2-yl)methyl]-4-[(1-hydroxy-3H-2,1-benzoxaborol-6-yl)methylsulfonyl]phenyl]propan-2-one
CID 158733361
2-(1-hydroxy-3H-2,1-benzoxaborol-6-yl)ethanesulfonic acid
CID 86702803
3-[(1-hydroxy-3H-2,1-benzoxaborol-6-yl)methylsulfonyl]pyridine
CID 159013939
acetic acid;4-[(1-hydroxy-3H-2,1-benzoxaborol-6-yl)methylsulfonyl]-2,5-dimethylaniline;1-[4-[(1-hydroxy-3H-2,1-benzoxaborol-6-yl)methylsulfonyl]-2,5-dimethylphenyl]propan-2-one;hydrochloride
CID 161373513
1-(1-hydroxy-3H-2,1-benzoxaborol-6-yl)propan-2-one
CID 58404079
ethyl N-[5-amino-2-[(1-hydroxy-3H-2,1-benzoxaborol-6-yl)methylsulfonyl]-3-pyridinyl]carbamate
CID 58413782
3-methyl-4-[(1-methyl-3H-2,1-benzoxaborol-6-yl)methylsulfonyl]phenol
CID 58413865

Frequently Asked Questions

What is the IUPAC name of carbon dioxide;1-hydroxy-6-[(4-methyl-2-propylphenyl)sulfonylmethyl]-3H-2,1-benzoxaborole?
The IUPAC name of carbon dioxide;1-hydroxy-6-[(4-methyl-2-propylphenyl)sulfonylmethyl]-3H-2,1-benzoxaborole (CID 123958905) is carbon dioxide;1-hydroxy-6-[(4-methyl-2-propylphenyl)sulfonylmethyl]-3H-2,1-benzoxaborole.
What is the SMILES notation for carbon dioxide;1-hydroxy-6-[(4-methyl-2-propylphenyl)sulfonylmethyl]-3H-2,1-benzoxaborole?
The canonical SMILES for carbon dioxide;1-hydroxy-6-[(4-methyl-2-propylphenyl)sulfonylmethyl]-3H-2,1-benzoxaborole is CCCc1cc(C)ccc1S(=O)(=O)Cc1ccc2c(c1)B(O)OC2.O=C=O.
What is the InChIKey of carbon dioxide;1-hydroxy-6-[(4-methyl-2-propylphenyl)sulfonylmethyl]-3H-2,1-benzoxaborole?
The InChIKey is LCCIUQWBYDXYRW-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21BO4S.CO2/c1-3-4-15-9-13(2)5-8-18(15)24(21,22)12-14-6-7-16-11-23-19(20)17(16)10-14;2-1-3/h5-10,20H,3-4,11-12H2,1-2H3;.
What are the key properties of carbon dioxide;1-hydroxy-6-[(4-methyl-2-propylphenyl)sulfonylmethyl]-3H-2,1-benzoxaborole?
carbon dioxide;1-hydroxy-6-[(4-methyl-2-propylphenyl)sulfonylmethyl]-3H-2,1-benzoxaborole has a molecular weight of 388.25 g/mol, XLogP of 1.56, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for carbon dioxide;1-hydroxy-6-[(4-methyl-2-propylphenyl)sulfonylmethyl]-3H-2,1-benzoxaborole is sourced from PubChem (CID 123958905), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).