(4-butoxysulfonylphenyl)methanesulfinic acid

C11H16O5S2 — CID 174879625

IUPAC(4-butoxysulfonylphenyl)methanesulfinic acid
SMILESCCCCOS(=O)(=O)c1ccc(CS(=O)O)cc1
InChIInChI=1S/C11H16O5S2/c1-2-3-8-16-18(14,15)11-6-4-10(5-7-11)9-17(12)13/h4-7H,2-3,8-9H2,1H3,(H,12,13)
InChIKeyBYVZEGWHBNTPSQ-UHFFFAOYSA-N
MW292.38 g/mol
LogP1.91
Rot. Bonds7

About (4-butoxysulfonylphenyl)methanesulfinic acid

(4-butoxysulfonylphenyl)methanesulfinic acid (PubChem CID 174879625) has the molecular formula C11H16O5S2 and a molecular weight of 292.38 g/mol. Its IUPAC name is (4-butoxysulfonylphenyl)methanesulfinic acid.

Molecular Properties

Compound Name(4-butoxysulfonylphenyl)methanesulfinic acid
PubChem CID174879625
Molecular FormulaC11H16O5S2
Molecular Weight292.38 g/mol
Exact Mass292.04
IUPAC Name(4-butoxysulfonylphenyl)methanesulfinic acid
SMILESCCCCOS(=O)(=O)c1ccc(CS(=O)O)cc1
InChIInChI=1S/C11H16O5S2/c1-2-3-8-16-18(14,15)11-6-4-10(5-7-11)9-17(12)13/h4-7H,2-3,8-9H2,1H3,(H,12,13)
InChIKeyBYVZEGWHBNTPSQ-UHFFFAOYSA-N
XLogP1.91
TPSA80.67 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.38
LogP ≤ 51.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

butyl 4-hexadecylbenzenesulfonate
CID 57158675
butyl 4-tert-butylbenzenesulfonate
CID 22436743
(4-butylphenyl)methanesulfinic acid
CID 174371438
(4-pentylphenyl)methanesulfinic acid
CID 174364743
butyl benzenesulfonate;ethyl benzenesulfonate
CID 22372625
4-(3-butoxypropoxy)butyl 4-methylbenzenesulfonate
CID 139845239
dibutyl benzene-1,3-disulfonate
CID 139702267
hexyl 4-bromobenzenesulfonate
CID 121007166
3-methoxypropyl 4-ethylbenzenesulfonate
CID 139894241
CID 172858891
CID 172858891
CID 161209831
CID 161209831
CID 157196428
CID 157196428

Frequently Asked Questions

What is the IUPAC name of (4-butoxysulfonylphenyl)methanesulfinic acid?
The IUPAC name of (4-butoxysulfonylphenyl)methanesulfinic acid (CID 174879625) is (4-butoxysulfonylphenyl)methanesulfinic acid.
What is the SMILES notation for (4-butoxysulfonylphenyl)methanesulfinic acid?
The canonical SMILES for (4-butoxysulfonylphenyl)methanesulfinic acid is CCCCOS(=O)(=O)c1ccc(CS(=O)O)cc1.
What is the InChIKey of (4-butoxysulfonylphenyl)methanesulfinic acid?
The InChIKey is BYVZEGWHBNTPSQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H16O5S2/c1-2-3-8-16-18(14,15)11-6-4-10(5-7-11)9-17(12)13/h4-7H,2-3,8-9H2,1H3,(H,12,13).
What are the key properties of (4-butoxysulfonylphenyl)methanesulfinic acid?
(4-butoxysulfonylphenyl)methanesulfinic acid has a molecular weight of 292.38 g/mol, XLogP of 1.91, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4-butoxysulfonylphenyl)methanesulfinic acid is sourced from PubChem (CID 174879625), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).