2-butoxybenzenesulfonyl chloride

C10H13ClO3S — CID 21253032

IUPAC2-butoxybenzenesulfonyl chloride
SMILESCCCCOc1ccccc1S(=O)(=O)Cl
InChIInChI=1S/C10H13ClO3S/c1-2-3-8-14-9-6-4-5-7-10(9)15(11,12)13/h4-7H,2-3,8H2,1H3
InChIKeyZRYVOOWECOSERK-UHFFFAOYSA-N
MW248.73 g/mol
LogP2.79
Rot. Bonds5

About 2-butoxybenzenesulfonyl chloride

2-butoxybenzenesulfonyl chloride (PubChem CID 21253032) has the molecular formula C10H13ClO3S and a molecular weight of 248.73 g/mol. Its IUPAC name is 2-butoxybenzenesulfonyl chloride.

Molecular Properties

Compound Name2-butoxybenzenesulfonyl chloride
PubChem CID21253032
Molecular FormulaC10H13ClO3S
Molecular Weight248.73 g/mol
Exact Mass248.03
IUPAC Name2-butoxybenzenesulfonyl chloride
SMILESCCCCOc1ccccc1S(=O)(=O)Cl
InChIInChI=1S/C10H13ClO3S/c1-2-3-8-14-9-6-4-5-7-10(9)15(11,12)13/h4-7H,2-3,8H2,1H3
InChIKeyZRYVOOWECOSERK-UHFFFAOYSA-N
XLogP2.79
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500248.73
LogP ≤ 52.79
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-pentoxybenzenesulfonyl chloride
CID 87516954
2-(2-methoxyethoxy)benzenesulfonyl chloride
CID 75466193
2-butoxybenzenesulfonic acid
CID 22564598
1-ethylsulfonyl-2-pentoxybenzene;pentane
CID 174761718
2-(methoxymethoxy)benzenesulfonyl chloride
CID 131454177
2-octadecoxybenzenesulfonic acid
CID 154123523
5-fluoro-2-pentoxybenzenesulfonyl chloride
CID 62104235
2-(2-butoxyphenyl)sulfonylacetic acid
CID 151568979
2-heptoxy-5-methylbenzenesulfonyl chloride
CID 43129113
5-chloro-2-nonoxybenzenesulfonyl chloride
CID 63495663
2-(2-chlorosulfonylphenoxy)acetic acid
CID 54560500
2-pentan-2-yloxybenzenesulfonyl chloride
CID 86197607

Frequently Asked Questions

What is the IUPAC name of 2-butoxybenzenesulfonyl chloride?
The IUPAC name of 2-butoxybenzenesulfonyl chloride (CID 21253032) is 2-butoxybenzenesulfonyl chloride.
What is the SMILES notation for 2-butoxybenzenesulfonyl chloride?
The canonical SMILES for 2-butoxybenzenesulfonyl chloride is CCCCOc1ccccc1S(=O)(=O)Cl.
What is the InChIKey of 2-butoxybenzenesulfonyl chloride?
The InChIKey is ZRYVOOWECOSERK-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H13ClO3S/c1-2-3-8-14-9-6-4-5-7-10(9)15(11,12)13/h4-7H,2-3,8H2,1H3.
What are the key properties of 2-butoxybenzenesulfonyl chloride?
2-butoxybenzenesulfonyl chloride has a molecular weight of 248.73 g/mol, XLogP of 2.79, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-butoxybenzenesulfonyl chloride is sourced from PubChem (CID 21253032), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).