4-propylsulfonylbenzenesulfonic acid

C9H12O5S2 — CID 163962227

IUPAC4-propylsulfonylbenzenesulfonic acid
SMILESCCCS(=O)(=O)c1ccc(S(=O)(=O)O)cc1
InChIInChI=1S/C9H12O5S2/c1-2-7-15(10,11)8-3-5-9(6-4-8)16(12,13)14/h3-6H,2,7H2,1H3,(H,12,13,14)
InChIKeySINHBLIGXYDFCL-UHFFFAOYSA-N
MW264.32 g/mol
LogP1.12
Rot. Bonds4

About 4-propylsulfonylbenzenesulfonic acid

4-propylsulfonylbenzenesulfonic acid (PubChem CID 163962227) has the molecular formula C9H12O5S2 and a molecular weight of 264.32 g/mol. Its IUPAC name is 4-propylsulfonylbenzenesulfonic acid.

Molecular Properties

Compound Name4-propylsulfonylbenzenesulfonic acid
PubChem CID163962227
Molecular FormulaC9H12O5S2
Molecular Weight264.32 g/mol
Exact Mass264.01
IUPAC Name4-propylsulfonylbenzenesulfonic acid
SMILESCCCS(=O)(=O)c1ccc(S(=O)(=O)O)cc1
InChIInChI=1S/C9H12O5S2/c1-2-7-15(10,11)8-3-5-9(6-4-8)16(12,13)14/h3-6H,2,7H2,1H3,(H,12,13,14)
InChIKeySINHBLIGXYDFCL-UHFFFAOYSA-N
XLogP1.12
TPSA88.51 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500264.32
LogP ≤ 51.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

N-(4-propylsulfonylphenyl)hydroxylamine
CID 130500550
(4-propylsulfonylphenyl)methanamine
CID 57438061
4-(4-propylsulfonylanilino)butan-1-ol
CID 106842632
3-(4-propylsulfonylphenyl)propanoic acid
CID 43140837
4-octatriacontylbenzenesulfonic acid
CID 101306527
N,N-diethylethanamine;1-methyl-4-propylsulfonylbenzene
CID 90732645
4-pentatetracontylbenzenesulfonic acid
CID 101306652
4-heptacosylbenzenesulfonic acid
CID 101306334
3-methyl-1-(4-propylsulfonylphenyl)butan-2-ol
CID 63205185
N-ethyl-N-(4-propylsulfonylphenyl)acetamide
CID 110172517
1-(4-propylsulfonylphenyl)piperazine
CID 7148681
2-(4-propylsulfonylanilino)oxyacetic acid
CID 113498190

Frequently Asked Questions

What is the IUPAC name of 4-propylsulfonylbenzenesulfonic acid?
The IUPAC name of 4-propylsulfonylbenzenesulfonic acid (CID 163962227) is 4-propylsulfonylbenzenesulfonic acid.
What is the SMILES notation for 4-propylsulfonylbenzenesulfonic acid?
The canonical SMILES for 4-propylsulfonylbenzenesulfonic acid is CCCS(=O)(=O)c1ccc(S(=O)(=O)O)cc1.
What is the InChIKey of 4-propylsulfonylbenzenesulfonic acid?
The InChIKey is SINHBLIGXYDFCL-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H12O5S2/c1-2-7-15(10,11)8-3-5-9(6-4-8)16(12,13)14/h3-6H,2,7H2,1H3,(H,12,13,14).
What are the key properties of 4-propylsulfonylbenzenesulfonic acid?
4-propylsulfonylbenzenesulfonic acid has a molecular weight of 264.32 g/mol, XLogP of 1.12, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-propylsulfonylbenzenesulfonic acid is sourced from PubChem (CID 163962227), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).