3-propyl-4-(4-propylheptan-4-yl)benzenesulfonic acid

C19H32O3S — CID 174858803

IUPAC3-propyl-4-(4-propylheptan-4-yl)benzenesulfonic acid
SMILESCCCc1cc(S(=O)(=O)O)ccc1C(CCC)(CCC)CCC
InChIInChI=1S/C19H32O3S/c1-5-9-16-15-17(23(20,21)22)10-11-18(16)19(12-6-2,13-7-3)14-8-4/h10-11,15H,5-9,12-14H2,1-4H3,(H,20,21,22)
InChIKeyGUNRMZXHDJEWOF-UHFFFAOYSA-N
MW340.53 g/mol
LogP5.52
Rot. Bonds10

About 3-propyl-4-(4-propylheptan-4-yl)benzenesulfonic acid

3-propyl-4-(4-propylheptan-4-yl)benzenesulfonic acid (PubChem CID 174858803) has the molecular formula C19H32O3S and a molecular weight of 340.53 g/mol. Its IUPAC name is 3-propyl-4-(4-propylheptan-4-yl)benzenesulfonic acid.

Molecular Properties

Compound Name3-propyl-4-(4-propylheptan-4-yl)benzenesulfonic acid
PubChem CID174858803
Molecular FormulaC19H32O3S
Molecular Weight340.53 g/mol
Exact Mass340.21
IUPAC Name3-propyl-4-(4-propylheptan-4-yl)benzenesulfonic acid
SMILESCCCc1cc(S(=O)(=O)O)ccc1C(CCC)(CCC)CCC
InChIInChI=1S/C19H32O3S/c1-5-9-16-15-17(23(20,21)22)10-11-18(16)19(12-6-2,13-7-3)14-8-4/h10-11,15H,5-9,12-14H2,1-4H3,(H,20,21,22)
InChIKeyGUNRMZXHDJEWOF-UHFFFAOYSA-N
XLogP5.52
TPSA54.37 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds10
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500340.53
LogP ≤ 55.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

4-tert-butyl-3-propylbenzenesulfonic acid
CID 141172915
azane;3-butyl-4-(3-ethylpentan-3-yl)benzenesulfonic acid
CID 174758788
4-tert-butyl-3-dodecylbenzenesulfonic acid
CID 168865049
2-ethylbenzene-1,4-disulfonic acid
CID 57045221
sodium;hydride;4-propylnaphthalene-2-sulfonic acid
CID 173430311
4-methyl-3-(3,3,3-trifluoropropyl)benzenesulfonic acid
CID 87154776
4-butyl-3-methylbenzenesulfonic acid
CID 21407834
3-hexadecyl-4-(3-methylbut-2-en-2-yl)benzenesulfonic acid
CID 178075808
3-fluoro-4-octylbenzenesulfonic acid
CID 87359696
6,7-di(tridecyl)naphthalene-2-sulfonic acid
CID 101319669
sodium 5-sulfo-2-tridecylphenolate
CID 101301489
4-methyl-3-prop-2-enylbenzenesulfonic acid
CID 52911067

Frequently Asked Questions

What is the IUPAC name of 3-propyl-4-(4-propylheptan-4-yl)benzenesulfonic acid?
The IUPAC name of 3-propyl-4-(4-propylheptan-4-yl)benzenesulfonic acid (CID 174858803) is 3-propyl-4-(4-propylheptan-4-yl)benzenesulfonic acid.
What is the SMILES notation for 3-propyl-4-(4-propylheptan-4-yl)benzenesulfonic acid?
The canonical SMILES for 3-propyl-4-(4-propylheptan-4-yl)benzenesulfonic acid is CCCc1cc(S(=O)(=O)O)ccc1C(CCC)(CCC)CCC.
What is the InChIKey of 3-propyl-4-(4-propylheptan-4-yl)benzenesulfonic acid?
The InChIKey is GUNRMZXHDJEWOF-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H32O3S/c1-5-9-16-15-17(23(20,21)22)10-11-18(16)19(12-6-2,13-7-3)14-8-4/h10-11,15H,5-9,12-14H2,1-4H3,(H,20,21,22).
What are the key properties of 3-propyl-4-(4-propylheptan-4-yl)benzenesulfonic acid?
3-propyl-4-(4-propylheptan-4-yl)benzenesulfonic acid has a molecular weight of 340.53 g/mol, XLogP of 5.52, 10 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-propyl-4-(4-propylheptan-4-yl)benzenesulfonic acid is sourced from PubChem (CID 174858803), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).