2-methylbutan-2-yl 5-butoxysulfonyl-2-hydroxybenzoate

C16H24O6S — CID 147579702

IUPAC2-methylbutan-2-yl 5-butoxysulfonyl-2-hydroxybenzoate
SMILESCCCCOS(=O)(=O)c1ccc(O)c(C(=O)OC(C)(C)CC)c1
InChIInChI=1S/C16H24O6S/c1-5-7-10-21-23(19,20)12-8-9-14(17)13(11-12)15(18)22-16(3,4)6-2/h8-9,11,17H,5-7,10H2,1-4H3
InChIKeyFWDYVZMRRFATBW-UHFFFAOYSA-N
MW344.43 g/mol
LogP3.24
Rot. Bonds8

About 2-methylbutan-2-yl 5-butoxysulfonyl-2-hydroxybenzoate

2-methylbutan-2-yl 5-butoxysulfonyl-2-hydroxybenzoate (PubChem CID 147579702) has the molecular formula C16H24O6S and a molecular weight of 344.43 g/mol. Its IUPAC name is 2-methylbutan-2-yl 5-butoxysulfonyl-2-hydroxybenzoate.

Molecular Properties

Compound Name2-methylbutan-2-yl 5-butoxysulfonyl-2-hydroxybenzoate
PubChem CID147579702
Molecular FormulaC16H24O6S
Molecular Weight344.43 g/mol
Exact Mass344.13
IUPAC Name2-methylbutan-2-yl 5-butoxysulfonyl-2-hydroxybenzoate
SMILESCCCCOS(=O)(=O)c1ccc(O)c(C(=O)OC(C)(C)CC)c1
InChIInChI=1S/C16H24O6S/c1-5-7-10-21-23(19,20)12-8-9-14(17)13(11-12)15(18)22-16(3,4)6-2/h8-9,11,17H,5-7,10H2,1-4H3
InChIKeyFWDYVZMRRFATBW-UHFFFAOYSA-N
XLogP3.24
TPSA89.90 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.43
LogP ≤ 53.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

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Related Compounds

sodium;5-butoxysulfonyl-2-hydroxybenzenesulfonic acid;hydride
CID 173257947
3-butoxysulfonyl-4-hydroxybenzenesulfonic acid
CID 91205628
butyl 4-tert-butylbenzenesulfonate
CID 22436743
tributylstannyl 2-hydroxy-5-tributylstannyloxysulfonylbenzoate
CID 16683085
sodium;4-butoxysulfonyl-2-sulfobenzoic acid;hydride
CID 173257570
dibutyl benzene-1,3-disulfonate
CID 139702267
2-methylbutan-2-yl 2-hydroxy-4-(2-methylbutan-2-yloxy)benzoate
CID 138660139
methyl 2-hydroxy-5-methoxysulfonylbenzoate
CID 131860467
ethyl 2-hydroxy-5-sulfamoylbenzoate
CID 21312229
hexadecyl 4-tert-butylbenzenesulfonate
CID 151287191
hexyl 4-[2-methyl-4-(trifluoromethylsulfonyloxy)butan-2-yl]oxybenzenesulfonate
CID 139638843
CID 88758961
CID 88758961

Frequently Asked Questions

What is the IUPAC name of 2-methylbutan-2-yl 5-butoxysulfonyl-2-hydroxybenzoate?
The IUPAC name of 2-methylbutan-2-yl 5-butoxysulfonyl-2-hydroxybenzoate (CID 147579702) is 2-methylbutan-2-yl 5-butoxysulfonyl-2-hydroxybenzoate.
What is the SMILES notation for 2-methylbutan-2-yl 5-butoxysulfonyl-2-hydroxybenzoate?
The canonical SMILES for 2-methylbutan-2-yl 5-butoxysulfonyl-2-hydroxybenzoate is CCCCOS(=O)(=O)c1ccc(O)c(C(=O)OC(C)(C)CC)c1.
What is the InChIKey of 2-methylbutan-2-yl 5-butoxysulfonyl-2-hydroxybenzoate?
The InChIKey is FWDYVZMRRFATBW-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H24O6S/c1-5-7-10-21-23(19,20)12-8-9-14(17)13(11-12)15(18)22-16(3,4)6-2/h8-9,11,17H,5-7,10H2,1-4H3.
What are the key properties of 2-methylbutan-2-yl 5-butoxysulfonyl-2-hydroxybenzoate?
2-methylbutan-2-yl 5-butoxysulfonyl-2-hydroxybenzoate has a molecular weight of 344.43 g/mol, XLogP of 3.24, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methylbutan-2-yl 5-butoxysulfonyl-2-hydroxybenzoate is sourced from PubChem (CID 147579702), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).