2-(4-methylpentyl)-3-propan-2-ylnaphthalene-1-sulfonic acid

C19H26O3S — CID 87211410

IUPAC2-(4-methylpentyl)-3-propan-2-ylnaphthalene-1-sulfonic acid
SMILESCC(C)CCCc1c(C(C)C)cc2ccccc2c1S(=O)(=O)O
InChIInChI=1S/C19H26O3S/c1-13(2)8-7-11-17-18(14(3)4)12-15-9-5-6-10-16(15)19(17)23(20,21)22/h5-6,9-10,12-14H,7-8,11H2,1-4H3,(H,20,21,22)
InChIKeyHWZNHSGSUFEMHS-UHFFFAOYSA-N
MW334.48 g/mol
LogP5.19
Rot. Bonds6

About 2-(4-methylpentyl)-3-propan-2-ylnaphthalene-1-sulfonic acid

2-(4-methylpentyl)-3-propan-2-ylnaphthalene-1-sulfonic acid (PubChem CID 87211410) has the molecular formula C19H26O3S and a molecular weight of 334.48 g/mol. Its IUPAC name is 2-(4-methylpentyl)-3-propan-2-ylnaphthalene-1-sulfonic acid.

Molecular Properties

Compound Name2-(4-methylpentyl)-3-propan-2-ylnaphthalene-1-sulfonic acid
PubChem CID87211410
Molecular FormulaC19H26O3S
Molecular Weight334.48 g/mol
Exact Mass334.16
IUPAC Name2-(4-methylpentyl)-3-propan-2-ylnaphthalene-1-sulfonic acid
SMILESCC(C)CCCc1c(C(C)C)cc2ccccc2c1S(=O)(=O)O
InChIInChI=1S/C19H26O3S/c1-13(2)8-7-11-17-18(14(3)4)12-15-9-5-6-10-16(15)19(17)23(20,21)22/h5-6,9-10,12-14H,7-8,11H2,1-4H3,(H,20,21,22)
InChIKeyHWZNHSGSUFEMHS-UHFFFAOYSA-N
XLogP5.19
TPSA54.37 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500334.48
LogP ≤ 55.19
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

azane;2,3-bis(10-methylundecyl)naphthalene-1-sulfonic acid
CID 138400443
CID 87740772
CID 87740772
CID 163748349
CID 163748349
2,3-di(nonyl)naphthalene-1-sulfonic acid;2-methylpentane-1,1-diamine
CID 87528492
2,3-dihexylnaphthalene-1-sulfonic acid;formaldehyde
CID 130237556
calcium;2,3-di(nonyl)naphthalene-1-sulfonic acid;hydride
CID 173226904
1,2-dibutyl-3-propan-2-ylnaphthalene
CID 154241338
3,4-di(nonyl)naphthalene-1,2-disulfonic acid;2,3-di(nonyl)naphthalene-1-sulfonic acid
CID 161462295
2,3-di(nonyl)naphthalene-1-sulfonic acid;N-ethylethanamine
CID 173222195
1,3-dioctylnaphthalene-2-sulfonic acid
CID 101319467
potassium 2-(4-methylpentyl)naphthalene-1-sulfonate
CID 166707046
3-octylnaphthalene-1,2-disulfonic acid
CID 18944571

Frequently Asked Questions

What is the IUPAC name of 2-(4-methylpentyl)-3-propan-2-ylnaphthalene-1-sulfonic acid?
The IUPAC name of 2-(4-methylpentyl)-3-propan-2-ylnaphthalene-1-sulfonic acid (CID 87211410) is 2-(4-methylpentyl)-3-propan-2-ylnaphthalene-1-sulfonic acid.
What is the SMILES notation for 2-(4-methylpentyl)-3-propan-2-ylnaphthalene-1-sulfonic acid?
The canonical SMILES for 2-(4-methylpentyl)-3-propan-2-ylnaphthalene-1-sulfonic acid is CC(C)CCCc1c(C(C)C)cc2ccccc2c1S(=O)(=O)O.
What is the InChIKey of 2-(4-methylpentyl)-3-propan-2-ylnaphthalene-1-sulfonic acid?
The InChIKey is HWZNHSGSUFEMHS-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H26O3S/c1-13(2)8-7-11-17-18(14(3)4)12-15-9-5-6-10-16(15)19(17)23(20,21)22/h5-6,9-10,12-14H,7-8,11H2,1-4H3,(H,20,21,22).
What are the key properties of 2-(4-methylpentyl)-3-propan-2-ylnaphthalene-1-sulfonic acid?
2-(4-methylpentyl)-3-propan-2-ylnaphthalene-1-sulfonic acid has a molecular weight of 334.48 g/mol, XLogP of 5.19, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-methylpentyl)-3-propan-2-ylnaphthalene-1-sulfonic acid is sourced from PubChem (CID 87211410), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).