(3-propan-2-ylphenyl) 2-chloro-5-methylsulfonylbenzenesulfonate

C16H17ClO5S2 — CID 35308324

IUPAC(3-propan-2-ylphenyl) 2-chloro-5-methylsulfonylbenzenesulfonate
SMILESCC(C)c1cccc(OS(=O)(=O)c2cc(S(C)(=O)=O)ccc2Cl)c1
InChIInChI=1S/C16H17ClO5S2/c1-11(2)12-5-4-6-13(9-12)22-24(20,21)16-10-14(23(3,18)19)7-8-15(16)17/h4-11H,1-3H3
InChIKeyRVWZKYSEAIXHDX-UHFFFAOYSA-N
MW388.89 g/mol
LogP3.63
Rot. Bonds5

About (3-propan-2-ylphenyl) 2-chloro-5-methylsulfonylbenzenesulfonate

(3-propan-2-ylphenyl) 2-chloro-5-methylsulfonylbenzenesulfonate (PubChem CID 35308324) has the molecular formula C16H17ClO5S2 and a molecular weight of 388.89 g/mol. Its IUPAC name is (3-propan-2-ylphenyl) 2-chloro-5-methylsulfonylbenzenesulfonate.

Molecular Properties

Compound Name(3-propan-2-ylphenyl) 2-chloro-5-methylsulfonylbenzenesulfonate
PubChem CID35308324
Molecular FormulaC16H17ClO5S2
Molecular Weight388.89 g/mol
Exact Mass388.02
IUPAC Name(3-propan-2-ylphenyl) 2-chloro-5-methylsulfonylbenzenesulfonate
SMILESCC(C)c1cccc(OS(=O)(=O)c2cc(S(C)(=O)=O)ccc2Cl)c1
InChIInChI=1S/C16H17ClO5S2/c1-11(2)12-5-4-6-13(9-12)22-24(20,21)16-10-14(23(3,18)19)7-8-15(16)17/h4-11H,1-3H3
InChIKeyRVWZKYSEAIXHDX-UHFFFAOYSA-N
XLogP3.63
TPSA77.51 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.89
LogP ≤ 53.63
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

(3-propan-2-ylphenyl) 2-chlorobenzenesulfonate
CID 26946831
(4-phenoxyphenyl) 2-chloro-5-methylsulfonylbenzenesulfonate
CID 35294249
(5-methyl-2-propan-2-ylphenyl) 2-chloro-5-methylsulfonylbenzenesulfonate
CID 35292429
(2-methylphenyl) 2-chloro-5-methylsulfonylbenzenesulfonate
CID 35290322
[2-(trifluoromethyl)phenyl] 2-chloro-5-methylsulfonylbenzenesulfonate
CID 35320348
(3-propan-2-ylphenyl) 2,4-dioxo-1H-quinazoline-6-sulfonate
CID 52565592
[3-(1-hydroxyethyl)phenyl] 4-methylbenzenesulfonate
CID 87296887
(3-propan-2-ylphenyl) 3-methylbutane-1-sulfonate
CID 56549566
[3-(1-methoxyethyl)phenyl] 4-methylbenzenesulfonate
CID 87298184
[(1R)-2-amino-2-oxo-1-phenylethyl] 2-chloro-5-methylsulfonylbenzoate
CID 51530614
1-[bromo-(4-propan-2-ylphenyl)methyl]-3-methylsulfonylbenzene
CID 61098206
2-chloro-N-(2-methylpropoxy)-5-methylsulfonylbenzenesulfonamide
CID 82715577

Frequently Asked Questions

What is the IUPAC name of (3-propan-2-ylphenyl) 2-chloro-5-methylsulfonylbenzenesulfonate?
The IUPAC name of (3-propan-2-ylphenyl) 2-chloro-5-methylsulfonylbenzenesulfonate (CID 35308324) is (3-propan-2-ylphenyl) 2-chloro-5-methylsulfonylbenzenesulfonate.
What is the SMILES notation for (3-propan-2-ylphenyl) 2-chloro-5-methylsulfonylbenzenesulfonate?
The canonical SMILES for (3-propan-2-ylphenyl) 2-chloro-5-methylsulfonylbenzenesulfonate is CC(C)c1cccc(OS(=O)(=O)c2cc(S(C)(=O)=O)ccc2Cl)c1.
What is the InChIKey of (3-propan-2-ylphenyl) 2-chloro-5-methylsulfonylbenzenesulfonate?
The InChIKey is RVWZKYSEAIXHDX-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17ClO5S2/c1-11(2)12-5-4-6-13(9-12)22-24(20,21)16-10-14(23(3,18)19)7-8-15(16)17/h4-11H,1-3H3.
What are the key properties of (3-propan-2-ylphenyl) 2-chloro-5-methylsulfonylbenzenesulfonate?
(3-propan-2-ylphenyl) 2-chloro-5-methylsulfonylbenzenesulfonate has a molecular weight of 388.89 g/mol, XLogP of 3.63, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3-propan-2-ylphenyl) 2-chloro-5-methylsulfonylbenzenesulfonate is sourced from PubChem (CID 35308324), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).