2-[5-(2,2-dimethylpropanoyloxy)pentoxycarbonyl]benzenesulfonic acid

C17H24O7S — CID 143862976

IUPAC2-[5-(2,2-dimethylpropanoyloxy)pentoxycarbonyl]benzenesulfonic acid
SMILESCC(C)(C)C(=O)OCCCCCOC(=O)c1ccccc1S(=O)(=O)O
InChIInChI=1S/C17H24O7S/c1-17(2,3)16(19)24-12-8-4-7-11-23-15(18)13-9-5-6-10-14(13)25(20,21)22/h5-6,9-10H,4,7-8,11-12H2,1-3H3,(H,20,21,22)
InChIKeyYTOXXOPGSFZVPQ-UHFFFAOYSA-N
MW372.44 g/mol
LogP2.85
Rot. Bonds8

About 2-[5-(2,2-dimethylpropanoyloxy)pentoxycarbonyl]benzenesulfonic acid

2-[5-(2,2-dimethylpropanoyloxy)pentoxycarbonyl]benzenesulfonic acid (PubChem CID 143862976) has the molecular formula C17H24O7S and a molecular weight of 372.44 g/mol. Its IUPAC name is 2-[5-(2,2-dimethylpropanoyloxy)pentoxycarbonyl]benzenesulfonic acid.

Molecular Properties

Compound Name2-[5-(2,2-dimethylpropanoyloxy)pentoxycarbonyl]benzenesulfonic acid
PubChem CID143862976
Molecular FormulaC17H24O7S
Molecular Weight372.44 g/mol
Exact Mass372.12
IUPAC Name2-[5-(2,2-dimethylpropanoyloxy)pentoxycarbonyl]benzenesulfonic acid
SMILESCC(C)(C)C(=O)OCCCCCOC(=O)c1ccccc1S(=O)(=O)O
InChIInChI=1S/C17H24O7S/c1-17(2,3)16(19)24-12-8-4-7-11-23-15(18)13-9-5-6-10-14(13)25(20,21)22/h5-6,9-10H,4,7-8,11-12H2,1-3H3,(H,20,21,22)
InChIKeyYTOXXOPGSFZVPQ-UHFFFAOYSA-N
XLogP2.85
TPSA106.97 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500372.44
LogP ≤ 52.85
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_2', 'substructure': 'N/A'}

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Related Compounds

2-heptoxycarbonylbenzenesulfonic acid
CID 18786841
CID 162261871
CID 162261871
decyl 2-sulfamoylbenzoate
CID 139665617
2,3-bis(dodecoxycarbonyl)benzenesulfonic acid
CID 154331341
heptyl 2-chlorosulfonylbenzoate
CID 87744508
dioctyl benzene-1,2-dicarboxylate;sulfuric acid
CID 162321790
2-(2-formyloxyethoxycarbonyl)benzenesulfonic acid
CID 87430365
3-(2-henicosoxycarbonylbenzoyl)oxypropane-1-sulfonic acid
CID 101304776
2,3-bis(butoxycarbonyl)benzenesulfonic acid
CID 140519483
bis(98-methylnonanonacontyl) benzene-1,2-dicarboxylate
CID 87582689
2,3-bis[[(E)-henicos-19-enoxy]carbonyl]benzenesulfonic acid
CID 101309290
2,3-bis[[(E)-octadec-16-enoxy]carbonyl]benzenesulfonic acid
CID 101308852

Frequently Asked Questions

What is the IUPAC name of 2-[5-(2,2-dimethylpropanoyloxy)pentoxycarbonyl]benzenesulfonic acid?
The IUPAC name of 2-[5-(2,2-dimethylpropanoyloxy)pentoxycarbonyl]benzenesulfonic acid (CID 143862976) is 2-[5-(2,2-dimethylpropanoyloxy)pentoxycarbonyl]benzenesulfonic acid.
What is the SMILES notation for 2-[5-(2,2-dimethylpropanoyloxy)pentoxycarbonyl]benzenesulfonic acid?
The canonical SMILES for 2-[5-(2,2-dimethylpropanoyloxy)pentoxycarbonyl]benzenesulfonic acid is CC(C)(C)C(=O)OCCCCCOC(=O)c1ccccc1S(=O)(=O)O.
What is the InChIKey of 2-[5-(2,2-dimethylpropanoyloxy)pentoxycarbonyl]benzenesulfonic acid?
The InChIKey is YTOXXOPGSFZVPQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H24O7S/c1-17(2,3)16(19)24-12-8-4-7-11-23-15(18)13-9-5-6-10-14(13)25(20,21)22/h5-6,9-10H,4,7-8,11-12H2,1-3H3,(H,20,21,22).
What are the key properties of 2-[5-(2,2-dimethylpropanoyloxy)pentoxycarbonyl]benzenesulfonic acid?
2-[5-(2,2-dimethylpropanoyloxy)pentoxycarbonyl]benzenesulfonic acid has a molecular weight of 372.44 g/mol, XLogP of 2.85, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-(2,2-dimethylpropanoyloxy)pentoxycarbonyl]benzenesulfonic acid is sourced from PubChem (CID 143862976), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).