propan-2-yl 2,3-di(propan-2-yl)naphthalene-1-sulfonate

C19H26O3S — CID 19883105

IUPACpropan-2-yl 2,3-di(propan-2-yl)naphthalene-1-sulfonate
SMILESCC(C)OS(=O)(=O)c1c(C(C)C)c(C(C)C)cc2ccccc12
InChIInChI=1S/C19H26O3S/c1-12(2)17-11-15-9-7-8-10-16(15)19(18(17)13(3)4)23(20,21)22-14(5)6/h7-14H,1-6H3
InChIKeyPESFGTVXDWZXHG-UHFFFAOYSA-N
MW334.48 g/mol
LogP5.20
Rot. Bonds5

About propan-2-yl 2,3-di(propan-2-yl)naphthalene-1-sulfonate

propan-2-yl 2,3-di(propan-2-yl)naphthalene-1-sulfonate (PubChem CID 19883105) has the molecular formula C19H26O3S and a molecular weight of 334.48 g/mol. Its IUPAC name is propan-2-yl 2,3-di(propan-2-yl)naphthalene-1-sulfonate.

Molecular Properties

Compound Namepropan-2-yl 2,3-di(propan-2-yl)naphthalene-1-sulfonate
PubChem CID19883105
Molecular FormulaC19H26O3S
Molecular Weight334.48 g/mol
Exact Mass334.16
IUPAC Namepropan-2-yl 2,3-di(propan-2-yl)naphthalene-1-sulfonate
SMILESCC(C)OS(=O)(=O)c1c(C(C)C)c(C(C)C)cc2ccccc12
InChIInChI=1S/C19H26O3S/c1-12(2)17-11-15-9-7-8-10-16(15)19(18(17)13(3)4)23(20,21)22-14(5)6/h7-14H,1-6H3
InChIKeyPESFGTVXDWZXHG-UHFFFAOYSA-N
XLogP5.20
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500334.48
LogP ≤ 55.20
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of propan-2-yl 2,3-di(propan-2-yl)naphthalene-1-sulfonate?
The IUPAC name of propan-2-yl 2,3-di(propan-2-yl)naphthalene-1-sulfonate (CID 19883105) is propan-2-yl 2,3-di(propan-2-yl)naphthalene-1-sulfonate.
What is the SMILES notation for propan-2-yl 2,3-di(propan-2-yl)naphthalene-1-sulfonate?
The canonical SMILES for propan-2-yl 2,3-di(propan-2-yl)naphthalene-1-sulfonate is CC(C)OS(=O)(=O)c1c(C(C)C)c(C(C)C)cc2ccccc12.
What is the InChIKey of propan-2-yl 2,3-di(propan-2-yl)naphthalene-1-sulfonate?
The InChIKey is PESFGTVXDWZXHG-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H26O3S/c1-12(2)17-11-15-9-7-8-10-16(15)19(18(17)13(3)4)23(20,21)22-14(5)6/h7-14H,1-6H3.
What are the key properties of propan-2-yl 2,3-di(propan-2-yl)naphthalene-1-sulfonate?
propan-2-yl 2,3-di(propan-2-yl)naphthalene-1-sulfonate has a molecular weight of 334.48 g/mol, XLogP of 5.20, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for propan-2-yl 2,3-di(propan-2-yl)naphthalene-1-sulfonate is sourced from PubChem (CID 19883105), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).