(5-tert-butyl-4,5,6,7-tetrahydro-1,2-benzoxazol-3-yl)methanesulfonyl chloride

C12H18ClNO3S — CID 165481106

IUPAC(5-tert-butyl-4,5,6,7-tetrahydro-1,2-benzoxazol-3-yl)methanesulfonyl chloride
SMILESCC(C)(C)C1CCc2onc(CS(=O)(=O)Cl)c2C1
InChIInChI=1S/C12H18ClNO3S/c1-12(2,3)8-4-5-11-9(6-8)10(14-17-11)7-18(13,15)16/h8H,4-7H2,1-3H3
InChIKeyKXMKCHGGMBJUTK-UHFFFAOYSA-N
MW291.80 g/mol
LogP2.89
Rot. Bonds2

About (5-tert-butyl-4,5,6,7-tetrahydro-1,2-benzoxazol-3-yl)methanesulfonyl chloride

(5-tert-butyl-4,5,6,7-tetrahydro-1,2-benzoxazol-3-yl)methanesulfonyl chloride (PubChem CID 165481106) has the molecular formula C12H18ClNO3S and a molecular weight of 291.80 g/mol. Its IUPAC name is (5-tert-butyl-4,5,6,7-tetrahydro-1,2-benzoxazol-3-yl)methanesulfonyl chloride.

Molecular Properties

Compound Name(5-tert-butyl-4,5,6,7-tetrahydro-1,2-benzoxazol-3-yl)methanesulfonyl chloride
PubChem CID165481106
Molecular FormulaC12H18ClNO3S
Molecular Weight291.80 g/mol
Exact Mass291.07
IUPAC Name(5-tert-butyl-4,5,6,7-tetrahydro-1,2-benzoxazol-3-yl)methanesulfonyl chloride
SMILESCC(C)(C)C1CCc2onc(CS(=O)(=O)Cl)c2C1
InChIInChI=1S/C12H18ClNO3S/c1-12(2,3)8-4-5-11-9(6-8)10(14-17-11)7-18(13,15)16/h8H,4-7H2,1-3H3
InChIKeyKXMKCHGGMBJUTK-UHFFFAOYSA-N
XLogP2.89
TPSA60.17 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.80
LogP ≤ 52.89
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (5-tert-butyl-4,5,6,7-tetrahydro-1,2-benzoxazol-3-yl)methanesulfonyl chloride?
The IUPAC name of (5-tert-butyl-4,5,6,7-tetrahydro-1,2-benzoxazol-3-yl)methanesulfonyl chloride (CID 165481106) is (5-tert-butyl-4,5,6,7-tetrahydro-1,2-benzoxazol-3-yl)methanesulfonyl chloride.
What is the SMILES notation for (5-tert-butyl-4,5,6,7-tetrahydro-1,2-benzoxazol-3-yl)methanesulfonyl chloride?
The canonical SMILES for (5-tert-butyl-4,5,6,7-tetrahydro-1,2-benzoxazol-3-yl)methanesulfonyl chloride is CC(C)(C)C1CCc2onc(CS(=O)(=O)Cl)c2C1.
What is the InChIKey of (5-tert-butyl-4,5,6,7-tetrahydro-1,2-benzoxazol-3-yl)methanesulfonyl chloride?
The InChIKey is KXMKCHGGMBJUTK-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18ClNO3S/c1-12(2,3)8-4-5-11-9(6-8)10(14-17-11)7-18(13,15)16/h8H,4-7H2,1-3H3.
What are the key properties of (5-tert-butyl-4,5,6,7-tetrahydro-1,2-benzoxazol-3-yl)methanesulfonyl chloride?
(5-tert-butyl-4,5,6,7-tetrahydro-1,2-benzoxazol-3-yl)methanesulfonyl chloride has a molecular weight of 291.80 g/mol, XLogP of 2.89, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (5-tert-butyl-4,5,6,7-tetrahydro-1,2-benzoxazol-3-yl)methanesulfonyl chloride is sourced from PubChem (CID 165481106), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).