4-hexoxy-3-methylbenzenesulfonic acid

C13H20O4S — CID 87682084

IUPAC4-hexoxy-3-methylbenzenesulfonic acid
SMILESCCCCCCOc1ccc(S(=O)(=O)O)cc1C
InChIInChI=1S/C13H20O4S/c1-3-4-5-6-9-17-13-8-7-12(10-11(13)2)18(14,15)16/h7-8,10H,3-6,9H2,1-2H3,(H,14,15,16)
InChIKeyYTOIDEGBLGHFNR-UHFFFAOYSA-N
MW272.37 g/mol
LogP3.20
Rot. Bonds7

About 4-hexoxy-3-methylbenzenesulfonic acid

4-hexoxy-3-methylbenzenesulfonic acid (PubChem CID 87682084) has the molecular formula C13H20O4S and a molecular weight of 272.37 g/mol. Its IUPAC name is 4-hexoxy-3-methylbenzenesulfonic acid.

Molecular Properties

Compound Name4-hexoxy-3-methylbenzenesulfonic acid
PubChem CID87682084
Molecular FormulaC13H20O4S
Molecular Weight272.37 g/mol
Exact Mass272.11
IUPAC Name4-hexoxy-3-methylbenzenesulfonic acid
SMILESCCCCCCOc1ccc(S(=O)(=O)O)cc1C
InChIInChI=1S/C13H20O4S/c1-3-4-5-6-9-17-13-8-7-12(10-11(13)2)18(14,15)16/h7-8,10H,3-6,9H2,1-2H3,(H,14,15,16)
InChIKeyYTOIDEGBLGHFNR-UHFFFAOYSA-N
XLogP3.20
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.37
LogP ≤ 53.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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

4-[diazo-(3-methyl-4-octoxyphenyl)sulfonylmethyl]sulfonyl-2-methyl-1-octoxybenzene
CID 23437445
4-hexadecoxy-3-nitrobenzenesulfonic acid
CID 4137695
1-(4-heptoxy-3-methylphenyl)sulfonylpiperidine
CID 43845535
4-heptoxy-3,5-dimethylbenzenesulfonic acid
CID 87685895
4-heptadecoxy-3,5-dimethylbenzenesulfonic acid
CID 87685149
4-butoxy-3-methylbenzenesulfonamide
CID 43164510
3,4,5-tridodecoxybenzenesulfonic acid
CID 102452900
sodium;4-hexadecoxybenzenesulfonic acid;hydride
CID 173418063
1,4-diheptoxy-2,5-dimethylbenzene
CID 59184182
azane;4-(4-pentoxyphenoxy)benzenesulfonic acid
CID 173280419
4-nonylperoxybenzenesulfonic acid
CID 57238402
4-[(Z)-octadec-9-enoxy]benzenesulfonic acid
CID 88620500

Frequently Asked Questions

What is the IUPAC name of 4-hexoxy-3-methylbenzenesulfonic acid?
The IUPAC name of 4-hexoxy-3-methylbenzenesulfonic acid (CID 87682084) is 4-hexoxy-3-methylbenzenesulfonic acid.
What is the SMILES notation for 4-hexoxy-3-methylbenzenesulfonic acid?
The canonical SMILES for 4-hexoxy-3-methylbenzenesulfonic acid is CCCCCCOc1ccc(S(=O)(=O)O)cc1C.
What is the InChIKey of 4-hexoxy-3-methylbenzenesulfonic acid?
The InChIKey is YTOIDEGBLGHFNR-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20O4S/c1-3-4-5-6-9-17-13-8-7-12(10-11(13)2)18(14,15)16/h7-8,10H,3-6,9H2,1-2H3,(H,14,15,16).
What are the key properties of 4-hexoxy-3-methylbenzenesulfonic acid?
4-hexoxy-3-methylbenzenesulfonic acid has a molecular weight of 272.37 g/mol, XLogP of 3.20, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-hexoxy-3-methylbenzenesulfonic acid is sourced from PubChem (CID 87682084), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).