2-hexan-3-yloxysulfonylbenzenesulfonic acid

C12H18O6S2 — CID 90416219

IUPAC2-hexan-3-yloxysulfonylbenzenesulfonic acid
SMILESCCCC(CC)OS(=O)(=O)c1ccccc1S(=O)(=O)O
InChIInChI=1S/C12H18O6S2/c1-3-7-10(4-2)18-20(16,17)12-9-6-5-8-11(12)19(13,14)15/h5-6,8-10H,3-4,7H2,1-2H3,(H,13,14,15)
InChIKeyCFWCPQSNVRASPC-UHFFFAOYSA-N
MW322.40 g/mol
LogP2.22
Rot. Bonds7

About 2-hexan-3-yloxysulfonylbenzenesulfonic acid

2-hexan-3-yloxysulfonylbenzenesulfonic acid (PubChem CID 90416219) has the molecular formula C12H18O6S2 and a molecular weight of 322.40 g/mol. Its IUPAC name is 2-hexan-3-yloxysulfonylbenzenesulfonic acid.

Molecular Properties

Compound Name2-hexan-3-yloxysulfonylbenzenesulfonic acid
PubChem CID90416219
Molecular FormulaC12H18O6S2
Molecular Weight322.40 g/mol
Exact Mass322.05
IUPAC Name2-hexan-3-yloxysulfonylbenzenesulfonic acid
SMILESCCCC(CC)OS(=O)(=O)c1ccccc1S(=O)(=O)O
InChIInChI=1S/C12H18O6S2/c1-3-7-10(4-2)18-20(16,17)12-9-6-5-8-11(12)19(13,14)15/h5-6,8-10H,3-4,7H2,1-2H3,(H,13,14,15)
InChIKeyCFWCPQSNVRASPC-UHFFFAOYSA-N
XLogP2.22
TPSA97.74 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.40
LogP ≤ 52.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Related Compounds

dihexan-3-yl sulfate
CID 19695163
calcium;hydride;2-methoxysulfonylbenzenesulfonic acid
CID 175368387
CID 158715542
CID 158715542
2-(2-methylphenyl)sulfonyloxypentanoic acid
CID 87962042
butan-2-yl 2-ethylbenzenesulfonate
CID 139720074
2-ethoxybenzenesulfonic acid;hydrochloride
CID 174785322
CID 173410069
CID 173410069
dihexan-3-yl methanedisulfonate
CID 89482939
sodium 2-(4-hexan-3-yloxycarbonylbenzoyl)oxybenzenesulfonate
CID 88506672
2-butoxybenzenesulfonic acid
CID 22564598
2-(2-methyloctanoyloxy)benzenesulfonic acid
CID 22639146
sodium;hydride;6-(1-hydroxyethyl)hexadecan-4-yl benzenesulfonate
CID 174545301

Frequently Asked Questions

What is the IUPAC name of 2-hexan-3-yloxysulfonylbenzenesulfonic acid?
The IUPAC name of 2-hexan-3-yloxysulfonylbenzenesulfonic acid (CID 90416219) is 2-hexan-3-yloxysulfonylbenzenesulfonic acid.
What is the SMILES notation for 2-hexan-3-yloxysulfonylbenzenesulfonic acid?
The canonical SMILES for 2-hexan-3-yloxysulfonylbenzenesulfonic acid is CCCC(CC)OS(=O)(=O)c1ccccc1S(=O)(=O)O.
What is the InChIKey of 2-hexan-3-yloxysulfonylbenzenesulfonic acid?
The InChIKey is CFWCPQSNVRASPC-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18O6S2/c1-3-7-10(4-2)18-20(16,17)12-9-6-5-8-11(12)19(13,14)15/h5-6,8-10H,3-4,7H2,1-2H3,(H,13,14,15).
What are the key properties of 2-hexan-3-yloxysulfonylbenzenesulfonic acid?
2-hexan-3-yloxysulfonylbenzenesulfonic acid has a molecular weight of 322.40 g/mol, XLogP of 2.22, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-hexan-3-yloxysulfonylbenzenesulfonic acid is sourced from PubChem (CID 90416219), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).