2,3-bis[(2-methylpropan-2-yl)oxycarbonyl]benzenesulfonic acid

C16H22O7S — CID 140519484

IUPAC2,3-bis[(2-methylpropan-2-yl)oxycarbonyl]benzenesulfonic acid
SMILESCC(C)(C)OC(=O)c1cccc(S(=O)(=O)O)c1C(=O)OC(C)(C)C
InChIInChI=1S/C16H22O7S/c1-15(2,3)22-13(17)10-8-7-9-11(24(19,20)21)12(10)14(18)23-16(4,5)6/h7-9H,1-6H3,(H,19,20,21)
InChIKeySPPCNNUDHOTUFX-UHFFFAOYSA-N
MW358.41 g/mol
LogP2.84
Rot. Bonds3

About 2,3-bis[(2-methylpropan-2-yl)oxycarbonyl]benzenesulfonic acid

2,3-bis[(2-methylpropan-2-yl)oxycarbonyl]benzenesulfonic acid (PubChem CID 140519484) has the molecular formula C16H22O7S and a molecular weight of 358.41 g/mol. Its IUPAC name is 2,3-bis[(2-methylpropan-2-yl)oxycarbonyl]benzenesulfonic acid.

Molecular Properties

Compound Name2,3-bis[(2-methylpropan-2-yl)oxycarbonyl]benzenesulfonic acid
PubChem CID140519484
Molecular FormulaC16H22O7S
Molecular Weight358.41 g/mol
Exact Mass358.11
IUPAC Name2,3-bis[(2-methylpropan-2-yl)oxycarbonyl]benzenesulfonic acid
SMILESCC(C)(C)OC(=O)c1cccc(S(=O)(=O)O)c1C(=O)OC(C)(C)C
InChIInChI=1S/C16H22O7S/c1-15(2,3)22-13(17)10-8-7-9-11(24(19,20)21)12(10)14(18)23-16(4,5)6/h7-9H,1-6H3,(H,19,20,21)
InChIKeySPPCNNUDHOTUFX-UHFFFAOYSA-N
XLogP2.84
TPSA106.97 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.41
LogP ≤ 52.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Related Compounds

magnesium;2,3-bis(methoxycarbonyl)benzenesulfonic acid;hydride
CID 175550804
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2,3-bis(butoxycarbonyl)benzenesulfonic acid
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2-fluoro-6-[(2-methylpropan-2-yl)oxycarbonyl]benzoic acid
CID 70018250
2,3-bis(dodecoxycarbonyl)benzenesulfonic acid
CID 154331341
CID 71111006
CID 71111006
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3-O-tert-butyl 1-O-methyl 2-hydroxybenzene-1,3-dicarboxylate
CID 174913311
tert-butyl cyclohepta[f]indene-5-carboxylate
CID 154457537
2-[2-carboxy-6-[(2-methylpropan-2-yl)oxycarbonyl]phenyl]peroxybenzene-1,3-dicarboxylic acid
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Frequently Asked Questions

What is the IUPAC name of 2,3-bis[(2-methylpropan-2-yl)oxycarbonyl]benzenesulfonic acid?
The IUPAC name of 2,3-bis[(2-methylpropan-2-yl)oxycarbonyl]benzenesulfonic acid (CID 140519484) is 2,3-bis[(2-methylpropan-2-yl)oxycarbonyl]benzenesulfonic acid.
What is the SMILES notation for 2,3-bis[(2-methylpropan-2-yl)oxycarbonyl]benzenesulfonic acid?
The canonical SMILES for 2,3-bis[(2-methylpropan-2-yl)oxycarbonyl]benzenesulfonic acid is CC(C)(C)OC(=O)c1cccc(S(=O)(=O)O)c1C(=O)OC(C)(C)C.
What is the InChIKey of 2,3-bis[(2-methylpropan-2-yl)oxycarbonyl]benzenesulfonic acid?
The InChIKey is SPPCNNUDHOTUFX-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22O7S/c1-15(2,3)22-13(17)10-8-7-9-11(24(19,20)21)12(10)14(18)23-16(4,5)6/h7-9H,1-6H3,(H,19,20,21).
What are the key properties of 2,3-bis[(2-methylpropan-2-yl)oxycarbonyl]benzenesulfonic acid?
2,3-bis[(2-methylpropan-2-yl)oxycarbonyl]benzenesulfonic acid has a molecular weight of 358.41 g/mol, XLogP of 2.84, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2,3-bis[(2-methylpropan-2-yl)oxycarbonyl]benzenesulfonic acid is sourced from PubChem (CID 140519484), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).