2-chloronaphthalene-1-sulfonic acid;propan-2-yl 2-chloronaphthalene-1-sulfonate;propan-2-yl naphthalene-1-sulfonate

C36H34Cl2O9S3 — CID 158611050

IUPAC2-chloronaphthalene-1-sulfonic acid;propan-2-yl 2-chloronaphthalene-1-sulfonate;propan-2-yl naphthalene-1-sulfonate
SMILESCC(C)OS(=O)(=O)c1c(Cl)ccc2ccccc12.CC(C)OS(=O)(=O)c1cccc2ccccc12.O=S(=O)(O)c1c(Cl)ccc2ccccc12
InChIInChI=1S/C13H13ClO3S.C13H14O3S.C10H7ClO3S/c1-9(2)17-18(15,16)13-11-6-4-3-5-10(11)7-8-12(13)14;1-10(2)16-17(14,15)13-9-5-7-11-6-3-4-8-12(11)13;11-9-6-5-7-3-1-2-4-8(7)10(9)15(12,13)14/h3-9H,1-2H3;3-10H,1-2H3;1-6H,(H,12,13,14)
InChIKeyHWVOSTZFDDCBRW-UHFFFAOYSA-N
MW777.77 g/mol
LogP9.30
Rot. Bonds7

About 2-chloronaphthalene-1-sulfonic acid;propan-2-yl 2-chloronaphthalene-1-sulfonate;propan-2-yl naphthalene-1-sulfonate

2-chloronaphthalene-1-sulfonic acid;propan-2-yl 2-chloronaphthalene-1-sulfonate;propan-2-yl naphthalene-1-sulfonate (PubChem CID 158611050) has the molecular formula C36H34Cl2O9S3 and a molecular weight of 777.77 g/mol. Its IUPAC name is 2-chloronaphthalene-1-sulfonic acid;propan-2-yl 2-chloronaphthalene-1-sulfonate;propan-2-yl naphthalene-1-sulfonate.

Molecular Properties

Compound Name2-chloronaphthalene-1-sulfonic acid;propan-2-yl 2-chloronaphthalene-1-sulfonate;propan-2-yl naphthalene-1-sulfonate
PubChem CID158611050
Molecular FormulaC36H34Cl2O9S3
Molecular Weight777.77 g/mol
Exact Mass776.07
IUPAC Name2-chloronaphthalene-1-sulfonic acid;propan-2-yl 2-chloronaphthalene-1-sulfonate;propan-2-yl naphthalene-1-sulfonate
SMILESCC(C)OS(=O)(=O)c1c(Cl)ccc2ccccc12.CC(C)OS(=O)(=O)c1cccc2ccccc12.O=S(=O)(O)c1c(Cl)ccc2ccccc12
InChIInChI=1S/C13H13ClO3S.C13H14O3S.C10H7ClO3S/c1-9(2)17-18(15,16)13-11-6-4-3-5-10(11)7-8-12(13)14;1-10(2)16-17(14,15)13-9-5-7-11-6-3-4-8-12(11)13;11-9-6-5-7-3-1-2-4-8(7)10(9)15(12,13)14/h3-9H,1-2H3;3-10H,1-2H3;1-6H,(H,12,13,14)
InChIKeyHWVOSTZFDDCBRW-UHFFFAOYSA-N
XLogP9.30
TPSA141.11 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500777.77
LogP ≤ 59.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of 2-chloronaphthalene-1-sulfonic acid;propan-2-yl 2-chloronaphthalene-1-sulfonate;propan-2-yl naphthalene-1-sulfonate?
The IUPAC name of 2-chloronaphthalene-1-sulfonic acid;propan-2-yl 2-chloronaphthalene-1-sulfonate;propan-2-yl naphthalene-1-sulfonate (CID 158611050) is 2-chloronaphthalene-1-sulfonic acid;propan-2-yl 2-chloronaphthalene-1-sulfonate;propan-2-yl naphthalene-1-sulfonate.
What is the SMILES notation for 2-chloronaphthalene-1-sulfonic acid;propan-2-yl 2-chloronaphthalene-1-sulfonate;propan-2-yl naphthalene-1-sulfonate?
The canonical SMILES for 2-chloronaphthalene-1-sulfonic acid;propan-2-yl 2-chloronaphthalene-1-sulfonate;propan-2-yl naphthalene-1-sulfonate is CC(C)OS(=O)(=O)c1c(Cl)ccc2ccccc12.CC(C)OS(=O)(=O)c1cccc2ccccc12.O=S(=O)(O)c1c(Cl)ccc2ccccc12.
What is the InChIKey of 2-chloronaphthalene-1-sulfonic acid;propan-2-yl 2-chloronaphthalene-1-sulfonate;propan-2-yl naphthalene-1-sulfonate?
The InChIKey is HWVOSTZFDDCBRW-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13ClO3S.C13H14O3S.C10H7ClO3S/c1-9(2)17-18(15,16)13-11-6-4-3-5-10(11)7-8-12(13)14;1-10(2)16-17(14,15)13-9-5-7-11-6-3-4-8-12(11)13;11-9-6-5-7-3-1-2-4-8(7)10(9)15(12,13)14/h3-9H,1-2H3;3-10H,1-2H3;1-6H,(H,12,13,14).
What are the key properties of 2-chloronaphthalene-1-sulfonic acid;propan-2-yl 2-chloronaphthalene-1-sulfonate;propan-2-yl naphthalene-1-sulfonate?
2-chloronaphthalene-1-sulfonic acid;propan-2-yl 2-chloronaphthalene-1-sulfonate;propan-2-yl naphthalene-1-sulfonate has a molecular weight of 777.77 g/mol, XLogP of 9.30, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloronaphthalene-1-sulfonic acid;propan-2-yl 2-chloronaphthalene-1-sulfonate;propan-2-yl naphthalene-1-sulfonate is sourced from PubChem (CID 158611050), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).